4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

C17H23N5O2 — CID 94174421

IUPAC4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCC(=O)NCCCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H23N5O2/c1-13(21(3)17(24)5-4-10-19-14(2)23)15-6-8-16(9-7-15)22-12-18-11-20-22/h6-9,11-13H,4-5,10H2,1-3H3,(H,19,23)/t13-/m0/s1
InChIKeyGWXMUFSCBGBGRC-ZDUSSCGKSA-N
MW329.40 g/mol
LogP1.70
Rot. Bonds7

About 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (PubChem CID 94174421) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
PubChem CID94174421
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCC(=O)NCCCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H23N5O2/c1-13(21(3)17(24)5-4-10-19-14(2)23)15-6-8-16(9-7-15)22-12-18-11-20-22/h6-9,11-13H,4-5,10H2,1-3H3,(H,19,23)/t13-/m0/s1
InChIKeyGWXMUFSCBGBGRC-ZDUSSCGKSA-N
XLogP1.70
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 30751994
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
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954
4-(5-bromothiophen-2-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 24515789
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 51201707
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 56509528
4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide
CID 112795514
2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (CID 94174421) is 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is CC(=O)NCCCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The InChIKey is GWXMUFSCBGBGRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13(21(3)17(24)5-4-10-19-14(2)23)15-6-8-16(9-7-15)22-12-18-11-20-22/h6-9,11-13H,4-5,10H2,1-3H3,(H,19,23)/t13-/m0/s1.
What are the key properties of 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide has a molecular weight of 329.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 94174421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).