N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C23H28N4O4 — CID 9470892

IUPACN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H28N4O4/c1-16(18-7-9-19(10-8-18)27-15-24-14-25-27)26(2)22(28)11-6-17-12-20(29-3)23(31-5)21(13-17)30-4/h7-10,12-16H,6,11H2,1-5H3/t16-/m0/s1
InChIKeyFWWXWZSRUNAVRW-INIZCTEOSA-N
MW424.50 g/mol
LogP3.45
Rot. Bonds9

About N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 9470892) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID9470892
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H28N4O4/c1-16(18-7-9-19(10-8-18)27-15-24-14-25-27)26(2)22(28)11-6-17-12-20(29-3)23(31-5)21(13-17)30-4/h7-10,12-16H,6,11H2,1-5H3/t16-/m0/s1
InChIKeyFWWXWZSRUNAVRW-INIZCTEOSA-N
XLogP3.45
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649
2-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
2-(2-methoxy-4-prop-2-enylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422403
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 26007829
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954
2-(2,4-dimethylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422306
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471195
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 9470892) is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc(OC)c1OC.
What is the InChIKey of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is FWWXWZSRUNAVRW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16(18-7-9-19(10-8-18)27-15-24-14-25-27)26(2)22(28)11-6-17-12-20(29-3)23(31-5)21(13-17)30-4/h7-10,12-16H,6,11H2,1-5H3/t16-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 424.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 9470892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).