N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C26H27N3O5 — CID 87047412

IUPACN-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O5/c1-32-22-14-18(15-23(33-2)24(22)34-3)13-21(29-25(30)19-9-5-4-6-10-19)26(31)28-16-17-8-7-11-20(27)12-17/h4-15H,16,27H2,1-3H3,(H,28,31)(H,29,30)/b21-13-
InChIKeyYQNQHBIFCTVXKR-BKUYFWCQSA-N
MW461.52 g/mol
LogP3.38
Rot. Bonds9

About N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 87047412) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID87047412
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC NameN-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O5/c1-32-22-14-18(15-23(33-2)24(22)34-3)13-21(29-25(30)19-9-5-4-6-10-19)26(31)28-16-17-8-7-11-20(27)12-17/h4-15H,16,27H2,1-3H3,(H,28,31)(H,29,30)/b21-13-
InChIKeyYQNQHBIFCTVXKR-BKUYFWCQSA-N
XLogP3.38
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047414
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047411
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 3990191
N-[(E)-3-(5-chloro-2-methylanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 46497095
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 87047412) is N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is YQNQHBIFCTVXKR-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-32-22-14-18(15-23(33-2)24(22)34-3)13-21(29-25(30)19-9-5-4-6-10-19)26(31)28-16-17-8-7-11-20(27)12-17/h4-15H,16,27H2,1-3H3,(H,28,31)(H,29,30)/b21-13-.
What are the key properties of N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 461.52 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).