prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate

C26H29N3O4 — CID 18009450

IUPACprop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate
SMILESC=CCOC(=O)NC1(C#N)CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O4/c1-3-17-33-24(31)29-26(18-27)15-13-25(14-16-26,20-9-5-4-6-10-20)19-28-23(30)21-11-7-8-12-22(21)32-2/h3-12H,1,13-17,19H2,2H3,(H,28,30)(H,29,31)
InChIKeyIHEDYFIYBRCFJI-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.11
Rot. Bonds8

About prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate

prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate (PubChem CID 18009450) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate
PubChem CID18009450
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameprop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate
SMILESC=CCOC(=O)NC1(C#N)CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O4/c1-3-17-33-24(31)29-26(18-27)15-13-25(14-16-26,20-9-5-4-6-10-20)19-28-23(30)21-11-7-8-12-22(21)32-2/h3-12H,1,13-17,19H2,2H3,(H,28,30)(H,29,31)
InChIKeyIHEDYFIYBRCFJI-UHFFFAOYSA-N
XLogP4.11
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]-N-methylcarbamate
CID 18009457
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
ethanamine;ethane;formaldehyde;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylaniline
CID 142271382
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
CID 20596182
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate?
The IUPAC name of prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate (CID 18009450) is prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate is C=CCOC(=O)NC1(C#N)CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate?
The InChIKey is IHEDYFIYBRCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-17-33-24(31)29-26(18-27)15-13-25(14-16-26,20-9-5-4-6-10-20)19-28-23(30)21-11-7-8-12-22(21)32-2/h3-12H,1,13-17,19H2,2H3,(H,28,30)(H,29,31).
What are the key properties of prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate?
prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate is sourced from PubChem (CID 18009450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).