[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid

C27H31N3O4 — CID 69146198

IUPAC[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=O)O)CC2)cc1
InChIInChI=1S/C27H31N3O4/c1-20-10-12-22(13-11-20)30(26(31)25-9-5-19-34-25)23-14-17-29(18-15-23)16-4-7-21-6-2-3-8-24(21)28-27(32)33/h2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3,(H,32,33)
InChIKeyWESHEAIMCQQBHZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.42
Rot. Bonds8

About [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid

[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid (PubChem CID 69146198) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid
PubChem CID69146198
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=O)O)CC2)cc1
InChIInChI=1S/C27H31N3O4/c1-20-10-12-22(13-11-20)30(26(31)25-9-5-19-34-25)23-14-17-29(18-15-23)16-4-7-21-6-2-3-8-24(21)28-27(32)33/h2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3,(H,32,33)
InChIKeyWESHEAIMCQQBHZ-UHFFFAOYSA-N
XLogP5.42
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59715053
acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 69146348
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42853344
methyl N-[2-[furan-2-carbonyl-[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]carbamate
CID 11955471
N-[1-[2-[1-(2-amino-2-oxoethyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59714889
N-[1-[2-[1-(1,3-dihydroxypropan-2-yl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59714880
N-(1-benzylpiperidin-4-yl)-N-(4-fluorophenyl)furan-2-carboxamide
CID 42853216
N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 174441634
N-(3-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 165361570
N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrimidin-2-ylfuran-2-carboxamide
CID 10429616
N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 10299499
N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
CID 10118965

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid?
The IUPAC name of [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid (CID 69146198) is [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid.
What is the SMILES notation for [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid?
The canonical SMILES for [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=O)O)CC2)cc1.
What is the InChIKey of [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid?
The InChIKey is WESHEAIMCQQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-20-10-12-22(13-11-20)30(26(31)25-9-5-19-34-25)23-14-17-29(18-15-23)16-4-7-21-6-2-3-8-24(21)28-27(32)33/h2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3,(H,32,33).
What are the key properties of [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid?
[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid has a molecular weight of 461.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid is sourced from PubChem (CID 69146198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).