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

C22H32N6O2 — CID 30751994

IUPAC4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C22H32N6O2/c1-17(18-10-12-20(13-11-18)28-16-23-15-25-28)27(2)21(29)9-6-14-24-22(30)26-19-7-4-3-5-8-19/h10-13,15-17,19H,3-9,14H2,1-2H3,(H2,24,26,30)/t17-/m1/s1
InChIKeyNXUYAQKFAZAAHK-QGZVFWFLSA-N
MW412.54 g/mol
LogP3.20
Rot. Bonds8

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

4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (PubChem CID 30751994) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
PubChem CID30751994
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C22H32N6O2/c1-17(18-10-12-20(13-11-18)28-16-23-15-25-28)27(2)21(29)9-6-14-24-22(30)26-19-7-4-3-5-8-19/h10-13,15-17,19H,3-9,14H2,1-2H3,(H2,24,26,30)/t17-/m1/s1
InChIKeyNXUYAQKFAZAAHK-QGZVFWFLSA-N
XLogP3.20
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421
2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650
2-cyclohexyloxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 87000736
4-(cyclohexylcarbamoylamino)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 134054698
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417
2-[cyclopropyl(ethyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 97099231
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
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 56509528
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (CID 30751994) is 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCCNC(=O)NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The InChIKey is NXUYAQKFAZAAHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-17(18-10-12-20(13-11-18)28-16-23-15-25-28)27(2)21(29)9-6-14-24-22(30)26-19-7-4-3-5-8-19/h10-13,15-17,19H,3-9,14H2,1-2H3,(H2,24,26,30)/t17-/m1/s1.
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide has a molecular weight of 412.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 30751994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).