N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C26H29N3O4 — CID 55918145

IUPACN-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C26H29N3O4/c1-32-22-12-10-21(11-13-22)28-14-6-15-29(17-16-28)26(31)23(19-20-7-3-2-4-8-20)27-25(30)24-9-5-18-33-24/h2-5,7-13,18,23H,6,14-17,19H2,1H3,(H,27,30)
InChIKeyXSUGHHPLINBLLD-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.37
Rot. Bonds7

About N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 55918145) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
PubChem CID55918145
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C26H29N3O4/c1-32-22-12-10-21(11-13-22)28-14-6-15-29(17-16-28)26(31)23(19-20-7-3-2-4-8-20)27-25(30)24-9-5-18-33-24/h2-5,7-13,18,23H,6,14-17,19H2,1H3,(H,27,30)
InChIKeyXSUGHHPLINBLLD-UHFFFAOYSA-N
XLogP3.37
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46559911
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 2594758
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
N-[(2S)-1-(4-benzylsulfonylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41138290
N-[1-[4-(cyclobutylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 166257021
N-[1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 17433135
N-[1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]furan-2-carboxamide
CID 55550533
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5307622
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55427114
(2S)-2-[(4-methoxyphenyl)methylamino]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 770236

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 55918145) is N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is COc1ccc(N2CCCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1.
What is the InChIKey of N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The InChIKey is XSUGHHPLINBLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-22-12-10-21(11-13-22)28-14-6-15-29(17-16-28)26(31)23(19-20-7-3-2-4-8-20)27-25(30)24-9-5-18-33-24/h2-5,7-13,18,23H,6,14-17,19H2,1H3,(H,27,30).
What are the key properties of N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 55918145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).