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

C22H32N2O4 — CID 52725058

IUPAC1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)/C=C/c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C22H32N2O4/c1-5-24(6-2)21(26)22(14-8-7-9-15-22)23-20(25)13-11-17-10-12-18(27-3)19(16-17)28-4/h10-13,16H,5-9,14-15H2,1-4H3,(H,23,25)/b13-11+
InChIKeyXVXXQHBFYUAMFA-ACCUITESSA-N
MW388.51 g/mol
LogP3.40
Rot. Bonds8

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

1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide (PubChem CID 52725058) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
PubChem CID52725058
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)/C=C/c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C22H32N2O4/c1-5-24(6-2)21(26)22(14-8-7-9-15-22)23-20(25)13-11-17-10-12-18(27-3)19(16-17)28-4/h10-13,16H,5-9,14-15H2,1-4H3,(H,23,25)/b13-11+
InChIKeyXVXXQHBFYUAMFA-ACCUITESSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 98915175
methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 156783458
ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175154822
N,N-diethyl-1-[3-(1-phenylpyrazol-4-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 55982565
1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 175156178
ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 55766582
ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175162737
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide (CID 52725058) is 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide is CCN(CC)C(=O)C1(NC(=O)/C=C/c2ccc(OC)c(OC)c2)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The InChIKey is XVXXQHBFYUAMFA-ACCUITESSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-5-24(6-2)21(26)22(14-8-7-9-15-22)23-20(25)13-11-17-10-12-18(27-3)19(16-17)28-4/h10-13,16H,5-9,14-15H2,1-4H3,(H,23,25)/b13-11+.
What are the key properties of 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide is sourced from PubChem (CID 52725058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).