N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide

C25H30N2O4 — CID 52713130

IUPACN-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)cc1OC
InChIInChI=1S/C25H30N2O4/c1-27(21-7-5-4-6-8-21)25(29)19-11-13-20(14-12-19)26-24(28)16-10-18-9-15-22(30-2)23(17-18)31-3/h9-17,21H,4-8H2,1-3H3,(H,26,28)/b16-10+
InChIKeyMGCDOBOKKMRRMI-MHWRWJLKSA-N
MW422.53 g/mol
LogP4.76
Rot. Bonds7

About N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide

N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide (PubChem CID 52713130) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
PubChem CID52713130
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)cc1OC
InChIInChI=1S/C25H30N2O4/c1-27(21-7-5-4-6-8-21)25(29)19-11-13-20(14-12-19)26-24(28)16-10-18-9-15-22(30-2)23(17-18)31-3/h9-17,21H,4-8H2,1-3H3,(H,26,28)/b16-10+
InChIKeyMGCDOBOKKMRRMI-MHWRWJLKSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.76
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

4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 76885432
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide
CID 162892158
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
N-cyclopentyl-4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzamide
CID 55896123
N-cyclopentyl-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzamide
CID 98873929
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10981804

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The IUPAC name of N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide (CID 52713130) is N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The canonical SMILES for N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide is COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)cc1OC.
What is the InChIKey of N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The InChIKey is MGCDOBOKKMRRMI-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-27(21-7-5-4-6-8-21)25(29)19-11-13-20(14-12-19)26-24(28)16-10-18-9-15-22(30-2)23(17-18)31-3/h9-17,21H,4-8H2,1-3H3,(H,26,28)/b16-10+.
What are the key properties of N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 52713130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).