4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)

C84H100ClF9N18O9 — CID 159328765

IUPAC4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
SMILESCCN(CC)CCNC(=O)c1ccc(N)c(OC)c1.CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/2C28H33F3N6O3.C14H11ClF3N3O.C14H23N3O2/c2*1-5-37(6-2)14-13-33-26(38)18-11-12-22(24(15-18)40-4)36-25-16-23(20(17-34-25)28(29,30)31)35-21-10-8-7-9-19(21)27(39)32-3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-4-17(5-2)9-8-16-14(18)11-6-7-12(15)13(10-11)19-3/h2*7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,39)(H,33,38)(H2,34,35,36);2-7H,1H3,(H,19,22)(H,20,21);6-7,10H,4-5,8-9,15H2,1-3H3,(H,16,18)
InChIKeyLESAQBZGKFKWRN-UHFFFAOYSA-N
MW1712.28 g/mol
LogP15.26
Rot. Bonds34

About 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)

4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) (PubChem CID 159328765) has the molecular formula C84H100ClF9N18O9 and a molecular weight of 1712.28 g/mol. Its IUPAC name is 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide).

Molecular Properties

Compound Name4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
PubChem CID159328765
Molecular FormulaC84H100ClF9N18O9
Molecular Weight1712.28 g/mol
Exact Mass1710.75
IUPAC Name4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
SMILESCCN(CC)CCNC(=O)c1ccc(N)c(OC)c1.CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/2C28H33F3N6O3.C14H11ClF3N3O.C14H23N3O2/c2*1-5-37(6-2)14-13-33-26(38)18-11-12-22(24(15-18)40-4)36-25-16-23(20(17-34-25)28(29,30)31)35-21-10-8-7-9-19(21)27(39)32-3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-4-17(5-2)9-8-16-14(18)11-6-7-12(15)13(10-11)19-3/h2*7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,39)(H,33,38)(H2,34,35,36);2-7H,1H3,(H,19,22)(H,20,21);6-7,10H,4-5,8-9,15H2,1-3H3,(H,16,18)
InChIKeyLESAQBZGKFKWRN-UHFFFAOYSA-N
XLogP15.26
TPSA336.85 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.28
LogP ≤ 515.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
The IUPAC name of 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) (CID 159328765) is 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide).
What is the SMILES notation for 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
The canonical SMILES for 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) is CCN(CC)CCNC(=O)c1ccc(N)c(OC)c1.CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.CCN(CC)CCNC(=O)c1ccc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c(OC)c1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
The InChIKey is LESAQBZGKFKWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33F3N6O3.C14H11ClF3N3O.C14H23N3O2/c2*1-5-37(6-2)14-13-33-26(38)18-11-12-22(24(15-18)40-4)36-25-16-23(20(17-34-25)28(29,30)31)35-21-10-8-7-9-19(21)27(39)32-3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-4-17(5-2)9-8-16-14(18)11-6-7-12(15)13(10-11)19-3/h2*7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,39)(H,33,38)(H2,34,35,36);2-7H,1H3,(H,19,22)(H,20,21);6-7,10H,4-5,8-9,15H2,1-3H3,(H,16,18).
What are the key properties of 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) has a molecular weight of 1712.28 g/mol, XLogP of 15.26, 34 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) is sourced from PubChem (CID 159328765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).