2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide

C17H24N4O3 — CID 94187456

IUPAC2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide
SMILESNC(=O)C(NC(=O)N[C@H](c1ccccc1)C1CCCCC1)C(N)=O
InChIInChI=1S/C17H24N4O3/c18-15(22)14(16(19)23)21-17(24)20-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-14H,2,5-6,9-10H2,(H2,18,22)(H2,19,23)(H2,20,21,24)/t13-/m1/s1
InChIKeySXRNEEKBSZNZPN-CYBMUJFWSA-N
MW332.40 g/mol
LogP0.95
Rot. Bonds6

About 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide

2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide (PubChem CID 94187456) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide.

Molecular Properties

Compound Name2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide
PubChem CID94187456
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide
SMILESNC(=O)C(NC(=O)N[C@H](c1ccccc1)C1CCCCC1)C(N)=O
InChIInChI=1S/C17H24N4O3/c18-15(22)14(16(19)23)21-17(24)20-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-14H,2,5-6,9-10H2,(H2,18,22)(H2,19,23)(H2,20,21,24)/t13-/m1/s1
InChIKeySXRNEEKBSZNZPN-CYBMUJFWSA-N
XLogP0.95
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533
(3R)-1-N-[(R)-cyclohexyl(phenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94118979
(3S)-1-N-[(S)-cyclohexyl(phenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94118978
1-[(S)-cyclohexyl(phenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 95572794
3-chloro-N-[cyclohexyl(phenyl)methyl]propanamide
CID 14208386
1-[cyclobutyl(phenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 111104225
4-[[cyclopentyl(phenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672939
3-amino-N-[cyclopentyl(phenyl)methyl]butanamide
CID 119737377
1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630645
(2S)-N-[(R)-cyclopentyl(phenyl)methyl]-3-methyl-2-phenylbutanamide
CID 7447883
1-[cyclopropyl(phenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892838
N-[(S)-cyclohexyl(phenyl)methyl]-2-ethylsulfonylacetamide
CID 94493852

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide?
The IUPAC name of 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide (CID 94187456) is 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide.
What is the SMILES notation for 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide?
The canonical SMILES for 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide is NC(=O)C(NC(=O)N[C@H](c1ccccc1)C1CCCCC1)C(N)=O.
What is the InChIKey of 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide?
The InChIKey is SXRNEEKBSZNZPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O3/c18-15(22)14(16(19)23)21-17(24)20-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-14H,2,5-6,9-10H2,(H2,18,22)(H2,19,23)(H2,20,21,24)/t13-/m1/s1.
What are the key properties of 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide?
2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide has a molecular weight of 332.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide is sourced from PubChem (CID 94187456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).