N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C22H32N2O3 — CID 55329551

IUPACN-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O3/c1-4-27-19-12-10-18(11-13-19)21(25)24-20(16(2)3)22(26)23-15-14-17-8-6-5-7-9-17/h8,10-13,16,20H,4-7,9,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyIIWPGKMDPSUURE-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.85
Rot. Bonds9

About N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 55329551) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID55329551
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC NameN-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O3/c1-4-27-19-12-10-18(11-13-19)21(25)24-20(16(2)3)22(26)23-15-14-17-8-6-5-7-9-17/h8,10-13,16,20H,4-7,9,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyIIWPGKMDPSUURE-UHFFFAOYSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24540008
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55337522
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethoxyethoxy)benzamide
CID 17112611
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126035412
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 55329551) is N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)NCCC2=CCCCC2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is IIWPGKMDPSUURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-27-19-12-10-18(11-13-19)21(25)24-20(16(2)3)22(26)23-15-14-17-8-6-5-7-9-17/h8,10-13,16,20H,4-7,9,14-15H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 372.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 55329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).