N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C22H26N2O5 — CID 1096231

IUPACN-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-18-10-9-16(15-20(18)28-2)14-17(23-21(25)19-8-7-13-29-19)22(26)24-11-5-3-4-6-12-24/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,23,25)/b17-14+
InChIKeyBKBQZXUNEIXFHQ-SAPNQHFASA-N
MW398.46 g/mol
LogP3.47
Rot. Bonds6

About N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 1096231) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID1096231
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-18-10-9-16(15-20(18)28-2)14-17(23-21(25)19-8-7-13-29-19)22(26)24-11-5-3-4-6-12-24/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,23,25)/b17-14+
InChIKeyBKBQZXUNEIXFHQ-SAPNQHFASA-N
XLogP3.47
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3926745
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N-[3-(2,3-dihydroindol-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
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CID 3090292
1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 4040076
N-[3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
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N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 142904535

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 1096231) is N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is BKBQZXUNEIXFHQ-SAPNQHFASA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-18-10-9-16(15-20(18)28-2)14-17(23-21(25)19-8-7-13-29-19)22(26)24-11-5-3-4-6-12-24/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,23,25)/b17-14+.
What are the key properties of N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 1096231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).