1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide

C22H31N3O3 — CID 98915175

IUPAC1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)CCCCC1
InChIInChI=1S/C22H31N3O3/c1-4-25(5-2)21(28)22(15-7-6-8-16-22)24-20(27)14-11-18-9-12-19(13-10-18)23-17(3)26/h9-14H,4-8,15-16H2,1-3H3,(H,23,26)(H,24,27)/b14-11+
InChIKeyPZTKGMMSSDCXMR-SDNWHVSQSA-N
MW385.51 g/mol
LogP3.35
Rot. Bonds7

About 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide

1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide (PubChem CID 98915175) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
PubChem CID98915175
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)CCCCC1
InChIInChI=1S/C22H31N3O3/c1-4-25(5-2)21(28)22(15-7-6-8-16-22)24-20(27)14-11-18-9-12-19(13-10-18)23-17(3)26/h9-14H,4-8,15-16H2,1-3H3,(H,23,26)(H,24,27)/b14-11+
InChIKeyPZTKGMMSSDCXMR-SDNWHVSQSA-N
XLogP3.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 52725058
N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 55982565
1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55982303
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 134003396
1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 12005357
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide (CID 98915175) is 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide is CCN(CC)C(=O)C1(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The InChIKey is PZTKGMMSSDCXMR-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-25(5-2)21(28)22(15-7-6-8-16-22)24-20(27)14-11-18-9-12-19(13-10-18)23-17(3)26/h9-14H,4-8,15-16H2,1-3H3,(H,23,26)(H,24,27)/b14-11+.
What are the key properties of 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide is sourced from PubChem (CID 98915175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).