methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate

C21H26N2O4 — CID 46569343

IUPACmethyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCCCC1
InChIInChI=1S/C21H26N2O4/c1-27-20(26)21(13-3-2-4-14-21)23-18(24)12-7-15-5-8-16(9-6-15)19(25)22-17-10-11-17/h5-9,12,17H,2-4,10-11,13-14H2,1H3,(H,22,25)(H,23,24)/b12-7+
InChIKeyDGAVLVNVCIZPDA-KPKJPENVSA-N
MW370.45 g/mol
LogP2.58
Rot. Bonds6

About methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 46569343) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID46569343
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCCCC1
InChIInChI=1S/C21H26N2O4/c1-27-20(26)21(13-3-2-4-14-21)23-18(24)12-7-15-5-8-16(9-6-15)19(25)22-17-10-11-17/h5-9,12,17H,2-4,10-11,13-14H2,1H3,(H,22,25)(H,23,24)/b12-7+
InChIKeyDGAVLVNVCIZPDA-KPKJPENVSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 134003396
4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 75535401
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 39997247
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
4-[(E)-3-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 75361658
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46520052
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (CID 46569343) is methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCCCC1.
What is the InChIKey of methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is DGAVLVNVCIZPDA-KPKJPENVSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-27-20(26)21(13-3-2-4-14-21)23-18(24)12-7-15-5-8-16(9-6-15)19(25)22-17-10-11-17/h5-9,12,17H,2-4,10-11,13-14H2,1H3,(H,22,25)(H,23,24)/b12-7+.
What are the key properties of methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 46569343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).