3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide

C20H29N3O2 — CID 23850327

IUPAC3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide
SMILESCC(C)=CC(=O)NC1CCCCC1NC(=O)NCCc1ccccc1
InChIInChI=1S/C20H29N3O2/c1-15(2)14-19(24)22-17-10-6-7-11-18(17)23-20(25)21-13-12-16-8-4-3-5-9-16/h3-5,8-9,14,17-18H,6-7,10-13H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyPZMSCEHBSIBIFA-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.92
Rot. Bonds6

About 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide

3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide (PubChem CID 23850327) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide
PubChem CID23850327
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide
SMILESCC(C)=CC(=O)NC1CCCCC1NC(=O)NCCc1ccccc1
InChIInChI=1S/C20H29N3O2/c1-15(2)14-19(24)22-17-10-6-7-11-18(17)23-20(25)21-13-12-16-8-4-3-5-9-16/h3-5,8-9,14,17-18H,6-7,10-13H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyPZMSCEHBSIBIFA-UHFFFAOYSA-N
XLogP2.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylcyclohexyl)carbamoylamino]-N-(2-phenylethyl)acetamide
CID 134003762
N-[2-[(4-fluorophenyl)methylcarbamoylamino]cyclohexyl]-3-methylbut-2-enamide
CID 23850180
1-(3-hydroxycyclohexyl)-3-(2-phenylethyl)urea
CID 71786227
1-(2-phenylethyl)-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739142
1-(2-phenylethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739144
1-(2-hydroxycyclohexyl)-3-(2-pyridin-3-ylethyl)urea
CID 110933231
1-(3-methylcyclohexyl)-3-(2-phenylethyl)urea
CID 47186131
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
2-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64817875
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide (CID 23850327) is 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide is CC(C)=CC(=O)NC1CCCCC1NC(=O)NCCc1ccccc1.
What is the InChIKey of 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide?
The InChIKey is PZMSCEHBSIBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(2)14-19(24)22-17-10-6-7-11-18(17)23-20(25)21-13-12-16-8-4-3-5-9-16/h3-5,8-9,14,17-18H,6-7,10-13H2,1-2H3,(H,22,24)(H2,21,23,25).
What are the key properties of 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide?
3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide has a molecular weight of 343.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide is sourced from PubChem (CID 23850327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).