N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide

C27H30N2O5 — CID 133201745

IUPACN-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1C
InChIInChI=1S/C27H30N2O5/c1-6-22(21-11-9-17(2)14-18(21)3)28-27(31)23(16-20-8-7-13-34-20)29-26(30)19-10-12-24(32-4)25(15-19)33-5/h7-16,22H,6H2,1-5H3,(H,28,31)(H,29,30)/b23-16-
InChIKeyCLRIKDWTAZBRDE-KQWNVCNZSA-N
MW462.55 g/mol
LogP4.95
Rot. Bonds9

About N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide

N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 133201745) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
PubChem CID133201745
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC NameN-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1C
InChIInChI=1S/C27H30N2O5/c1-6-22(21-11-9-17(2)14-18(21)3)28-27(31)23(16-20-8-7-13-34-20)29-26(30)19-10-12-24(32-4)25(15-19)33-5/h7-16,22H,6H2,1-5H3,(H,28,31)(H,29,30)/b23-16-
InChIKeyCLRIKDWTAZBRDE-KQWNVCNZSA-N
XLogP4.95
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[1-(2,4-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 133199570
N-[(Z)-1-(furan-2-yl)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133184270
N-[(Z)-1-(furan-2-yl)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 133261778
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)propylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 133210858
N-[(Z)-3-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133187145
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100556742
N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100637511
N-[(Z)-3-[1-(2,5-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 133158325
N-[(Z)-3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100540291
N-[3-[(3,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 3350316
3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133160086
N-[(Z)-3-[1-(2,5-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133184251

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 133201745) is N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is CCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1C.
What is the InChIKey of N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is CLRIKDWTAZBRDE-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-6-22(21-11-9-17(2)14-18(21)3)28-27(31)23(16-20-8-7-13-34-20)29-26(30)19-10-12-24(32-4)25(15-19)33-5/h7-16,22H,6H2,1-5H3,(H,28,31)(H,29,30)/b23-16-.
What are the key properties of N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?
N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 462.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[1-(2,4-dimethylphenyl)propylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 133201745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).