N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C21H22N4O4 — CID 12005525

IUPACN-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H22N4O4/c1-28-17-7-5-16(6-8-17)20(26)24-19(14-18-4-2-13-29-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-
InChIKeyBYYVYSBXXMEQDK-RGEXLXHISA-N
MW394.43 g/mol
LogP2.46
Rot. Bonds9

About N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 12005525) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID12005525
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H22N4O4/c1-28-17-7-5-16(6-8-17)20(26)24-19(14-18-4-2-13-29-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-
InChIKeyBYYVYSBXXMEQDK-RGEXLXHISA-N
XLogP2.46
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 12005525) is N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is BYYVYSBXXMEQDK-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-17-7-5-16(6-8-17)20(26)24-19(14-18-4-2-13-29-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 394.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 12005525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).