N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide

C24H27N3O3 — CID 10272647

IUPACN-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide
SMILESN#CCNC(=O)C(CC1CCCCC1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H27N3O3/c25-14-15-26-23(28)22(16-18-8-3-1-4-9-18)24(29)27-19-10-7-13-21(17-19)30-20-11-5-2-6-12-20/h2,5-7,10-13,17-18,22H,1,3-4,8-9,15-16H2,(H,26,28)(H,27,29)
InChIKeyULPMNILFDQBFDH-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.64
Rot. Bonds8

About N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide

N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide (PubChem CID 10272647) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide
PubChem CID10272647
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide
SMILESN#CCNC(=O)C(CC1CCCCC1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H27N3O3/c25-14-15-26-23(28)22(16-18-8-3-1-4-9-18)24(29)27-19-10-7-13-21(17-19)30-20-11-5-2-6-12-20/h2,5-7,10-13,17-18,22H,1,3-4,8-9,15-16H2,(H,26,28)(H,27,29)
InChIKeyULPMNILFDQBFDH-UHFFFAOYSA-N
XLogP4.64
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
CID 87850180
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
CID 23383129
N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide
CID 87874213
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
(2S)-N-(3-cyclopentylpropyl)-2-[(3-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 58843180
N-[3-(cyanomethoxy)phenyl]-2-cyclohexylacetamide
CID 43369129
N-[3-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetamide
CID 103160504
(3S)-3-[(1R)-1-hydroxyethyl]-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 97238064
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
3-(1-hydroxyethyl)-N-(3-phenoxyphenyl)pyrrolidine-1-carboxamide
CID 75503696
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide?
The IUPAC name of N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide (CID 10272647) is N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide.
What is the SMILES notation for N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide?
The canonical SMILES for N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide is N#CCNC(=O)C(CC1CCCCC1)C(=O)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide?
The InChIKey is ULPMNILFDQBFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c25-14-15-26-23(28)22(16-18-8-3-1-4-9-18)24(29)27-19-10-7-13-21(17-19)30-20-11-5-2-6-12-20/h2,5-7,10-13,17-18,22H,1,3-4,8-9,15-16H2,(H,26,28)(H,27,29).
What are the key properties of N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide?
N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide has a molecular weight of 405.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide is sourced from PubChem (CID 10272647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).