5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide

C31H31N3O3 — CID 121354972

IUPAC5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(NCc3ccccc3)CN(C(=O)c3cccc(-c4ccco4)c3)C2)cc1
InChIInChI=1S/C31H31N3O3/c1-22-12-14-27(15-13-22)33-30(35)26-18-28(32-19-23-7-3-2-4-8-23)21-34(20-26)31(36)25-10-5-9-24(17-25)29-11-6-16-37-29/h2-17,26,28,32H,18-21H2,1H3,(H,33,35)
InChIKeyLXMIJQWRAGHNIX-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.51
Rot. Bonds7

About 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide

5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide (PubChem CID 121354972) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide
PubChem CID121354972
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(NCc3ccccc3)CN(C(=O)c3cccc(-c4ccco4)c3)C2)cc1
InChIInChI=1S/C31H31N3O3/c1-22-12-14-27(15-13-22)33-30(35)26-18-28(32-19-23-7-3-2-4-8-23)21-34(20-26)31(36)25-10-5-9-24(17-25)29-11-6-16-37-29/h2-17,26,28,32H,18-21H2,1H3,(H,33,35)
InChIKeyLXMIJQWRAGHNIX-UHFFFAOYSA-N
XLogP5.51
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(furan-2-yl)benzoyl]-5-methoxy-N-(4-methylphenyl)piperidine-3-carboxamide
CID 121354959
(3R)-N-[4-(furan-2-yl)phenyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxamide
CID 42348707
3-fluoro-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 121354946
N-[4-(furan-2-yl)phenyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-3-carboxamide
CID 45172863
propyl 2-[(4-chlorophenyl)carbamoyl]-4-[3-(furan-2-yl)benzoyl]piperazine-1-carboxylate
CID 121318066
1-[4-[[(2R,6S)-4-[3-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148726594
[3-(furan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 168524923
N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide
CID 121317941
N-(4-anilinophenyl)-3-(furan-2-yl)benzamide
CID 168528867
N-benzyl-1-[3-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 50829419
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
1-(3,5-dimethylbenzoyl)-N-[3-(furan-2-carbonylamino)phenyl]piperidine-3-carboxamide
CID 46490620

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide (CID 121354972) is 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CC(NCc3ccccc3)CN(C(=O)c3cccc(-c4ccco4)c3)C2)cc1.
What is the InChIKey of 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is LXMIJQWRAGHNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-22-12-14-27(15-13-22)33-30(35)26-18-28(32-19-23-7-3-2-4-8-23)21-34(20-26)31(36)25-10-5-9-24(17-25)29-11-6-16-37-29/h2-17,26,28,32H,18-21H2,1H3,(H,33,35).
What are the key properties of 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-1-[3-(furan-2-yl)benzoyl]-N-(4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 121354972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).