prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate

C26H30N2O4 — CID 18009518

IUPACprop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate
SMILESC=CCOC(=O)NC1CCC(CNC(=O)c2cccc3c2OCC3)(c2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-2-16-32-25(30)28-21-11-14-26(15-12-21,20-8-4-3-5-9-20)18-27-24(29)22-10-6-7-19-13-17-31-23(19)22/h2-10,21H,1,11-18H2,(H,27,29)(H,28,30)
InChIKeyMALACGYJOAJWHC-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.14
Rot. Bonds7

About prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate

prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate (PubChem CID 18009518) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate
PubChem CID18009518
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameprop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate
SMILESC=CCOC(=O)NC1CCC(CNC(=O)c2cccc3c2OCC3)(c2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-2-16-32-25(30)28-21-11-14-26(15-12-21,20-8-4-3-5-9-20)18-27-24(29)22-10-6-7-19-13-17-31-23(19)22/h2-10,21H,1,11-18H2,(H,27,29)(H,28,30)
InChIKeyMALACGYJOAJWHC-UHFFFAOYSA-N
XLogP4.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-amino-1-phenylcyclohexyl)methyl]-1-benzofuran-7-carboxamide;N-[(4-amino-1-phenylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 159537450
N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 142821690
prop-2-enyl N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]-N-methylcarbamate
CID 18009457
prop-2-enyl N-[1-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamate
CID 18009450
2,3-dimethyl-N-[(1-phenylcyclobutyl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18227470
2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
N-[2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026801
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate
CID 58842525
2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 157499137
N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
CID 142271448
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate?
The IUPAC name of prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate (CID 18009518) is prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate?
The canonical SMILES for prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate is C=CCOC(=O)NC1CCC(CNC(=O)c2cccc3c2OCC3)(c2ccccc2)CC1.
What is the InChIKey of prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate?
The InChIKey is MALACGYJOAJWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-16-32-25(30)28-21-11-14-26(15-12-21,20-8-4-3-5-9-20)18-27-24(29)22-10-6-7-19-13-17-31-23(19)22/h2-10,21H,1,11-18H2,(H,27,29)(H,28,30).
What are the key properties of prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate?
prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]-4-phenylcyclohexyl]carbamate is sourced from PubChem (CID 18009518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).