N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide

C22H24N2O4 — CID 46808204

IUPACN-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-19-10-6-15(13-20(19)28-2)7-11-21(25)23-14-16-4-3-5-18(12-16)24-22(26)17-8-9-17/h3-7,10-13,17H,8-9,14H2,1-2H3,(H,23,25)(H,24,26)/b11-7+
InChIKeyZTRKOFXVHRPASO-YRNVUSSQSA-N
MW380.44 g/mol
LogP3.38
Rot. Bonds8

About N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 46808204) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID46808204
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-19-10-6-15(13-20(19)28-2)7-11-21(25)23-14-16-4-3-5-18(12-16)24-22(26)17-8-9-17/h3-7,10-13,17H,8-9,14H2,1-2H3,(H,23,25)(H,24,26)/b11-7+
InChIKeyZTRKOFXVHRPASO-YRNVUSSQSA-N
XLogP3.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.38
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

N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535477
N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423
N-[3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55573525
N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761569
N-[3-[(2-methoxypropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 47303341
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9456421

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 46808204) is N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide is COc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1OC.
What is the InChIKey of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is ZTRKOFXVHRPASO-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-19-10-6-15(13-20(19)28-2)7-11-21(25)23-14-16-4-3-5-18(12-16)24-22(26)17-8-9-17/h3-7,10-13,17H,8-9,14H2,1-2H3,(H,23,25)(H,24,26)/b11-7+.
What are the key properties of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46808204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).