3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

C21H22ClN5O4 — CID 46402638

IUPAC3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)cc1OC
InChIInChI=1S/C21H22ClN5O4/c1-4-31-19-17(22)9-14(10-18(19)30-3)21(29)26-16-7-5-15(6-8-16)25-20(28)13(2)27-12-23-11-24-27/h5-13H,4H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUFFKZKRDRIRIRD-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.79
Rot. Bonds8

About 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (PubChem CID 46402638) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
PubChem CID46402638
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)cc1OC
InChIInChI=1S/C21H22ClN5O4/c1-4-31-19-17(22)9-14(10-18(19)30-3)21(29)26-16-7-5-15(6-8-16)25-20(28)13(2)27-12-23-11-24-27/h5-13H,4H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUFFKZKRDRIRIRD-UHFFFAOYSA-N
XLogP3.79
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-4-propan-2-yloxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46431579
N-[4-(carbamoylamino)phenyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 33150673
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4-ethoxy-5-methoxybenzamide
CID 26908340
3-chloro-4-ethoxy-5-methoxy-N-pyridin-3-ylbenzamide
CID 25343284
5-bromo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyridine-3-carboxamide
CID 43064394
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456
3-chloro-4-ethoxy-5-methoxy-N-naphthalen-2-ylbenzamide
CID 3306078
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
2,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]quinoxaline-6-carboxamide
CID 55652859
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654437
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (CID 46402638) is 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is CCOc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)cc1OC.
What is the InChIKey of 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The InChIKey is UFFKZKRDRIRIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-4-31-19-17(22)9-14(10-18(19)30-3)21(29)26-16-7-5-15(6-8-16)25-20(28)13(2)27-12-23-11-24-27/h5-13H,4H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide has a molecular weight of 443.89 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-methoxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 46402638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).