5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide

C30H32Cl2F3N5O2 — CID 66638793

IUPAC5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H32Cl2F3N5O2/c1-4-40(5-2)14-13-39(3)19-21-7-6-8-22(15-21)28(41)37-27-12-10-23(31)17-24(27)29(42)38-36-18-20-9-11-26(32)25(16-20)30(33,34)35/h6-12,15-18H,4-5,13-14,19H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyRELMMJIEMIMAJM-UHFFFAOYSA-N
MW622.52 g/mol
LogP6.80
Rot. Bonds12

About 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide

5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide (PubChem CID 66638793) has the molecular formula C30H32Cl2F3N5O2 and a molecular weight of 622.52 g/mol. Its IUPAC name is 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
PubChem CID66638793
Molecular FormulaC30H32Cl2F3N5O2
Molecular Weight622.52 g/mol
Exact Mass621.19
IUPAC Name5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H32Cl2F3N5O2/c1-4-40(5-2)14-13-39(3)19-21-7-6-8-22(15-21)28(41)37-27-12-10-23(31)17-24(27)29(42)38-36-18-20-9-11-26(32)25(16-20)30(33,34)35/h6-12,15-18H,4-5,13-14,19H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyRELMMJIEMIMAJM-UHFFFAOYSA-N
XLogP6.80
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 66638639
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 23107462
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
CID 66640502
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638189
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide (CID 66638793) is 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide?
The InChIKey is RELMMJIEMIMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3N5O2/c1-4-40(5-2)14-13-39(3)19-21-7-6-8-22(15-21)28(41)37-27-12-10-23(31)17-24(27)29(42)38-36-18-20-9-11-26(32)25(16-20)30(33,34)35/h6-12,15-18H,4-5,13-14,19H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide?
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide has a molecular weight of 622.52 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 66638793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).