N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid

C29H33N3O7 — CID 11620778

IUPACN-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid
SMILESCC(=O)Nc1cccc(N(C(=O)c2ccco2)[C@H]2CCN(CCc3ccccc3)C[C@H]2C)c1.O=C(O)C(=O)O
InChIInChI=1S/C27H31N3O3.C2H2O4/c1-20-19-29(15-13-22-8-4-3-5-9-22)16-14-25(20)30(27(32)26-12-7-17-33-26)24-11-6-10-23(18-24)28-21(2)31;3-1(4)2(5)6/h3-12,17-18,20,25H,13-16,19H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)/t20-,25+;/m1./s1
InChIKeyMTUFBMOBLCDUFB-NLEDUAFPSA-N
MW535.60 g/mol
LogP3.99
Rot. Bonds7

About N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid

N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid (PubChem CID 11620778) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid
PubChem CID11620778
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC NameN-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid
SMILESCC(=O)Nc1cccc(N(C(=O)c2ccco2)[C@H]2CCN(CCc3ccccc3)C[C@H]2C)c1.O=C(O)C(=O)O
InChIInChI=1S/C27H31N3O3.C2H2O4/c1-20-19-29(15-13-22-8-4-3-5-9-22)16-14-25(20)30(27(32)26-12-7-17-33-26)24-11-6-10-23(18-24)28-21(2)31;3-1(4)2(5)6/h3-12,17-18,20,25H,13-16,19H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)/t20-,25+;/m1./s1
InChIKeyMTUFBMOBLCDUFB-NLEDUAFPSA-N
XLogP3.99
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
CID 11677570
N-[(3S,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-carboxamide
CID 54094091
benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 68957737
N-(3-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 165361570
2-methoxy-N-[(3S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 18602333
N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrimidin-2-ylfuran-2-carboxamide
CID 10429616
N-[3-[[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]phenyl]acetamide
CID 68964157
N-(2-fluorophenyl)-2-methoxy-N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]propanamide;N-(2-fluorophenyl)-2-methoxy-N-[(3R)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]propanamide;oxalic acid
CID 173419203
N-[1-(2-phenylethyl)piperidin-4-yl]-N-quinolin-3-ylfuran-2-carboxamide
CID 14330418
benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
CID 69084298
methyl N-[2-[furan-2-carbonyl-[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]carbamate
CID 11955471
N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carbohydrazide
CID 118895801

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid?
The IUPAC name of N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid (CID 11620778) is N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid.
What is the SMILES notation for N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid?
The canonical SMILES for N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid is CC(=O)Nc1cccc(N(C(=O)c2ccco2)[C@H]2CCN(CCc3ccccc3)C[C@H]2C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid?
The InChIKey is MTUFBMOBLCDUFB-NLEDUAFPSA-N. The full InChI is InChI=1S/C27H31N3O3.C2H2O4/c1-20-19-29(15-13-22-8-4-3-5-9-22)16-14-25(20)30(27(32)26-12-7-17-33-26)24-11-6-10-23(18-24)28-21(2)31;3-1(4)2(5)6/h3-12,17-18,20,25H,13-16,19H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)/t20-,25+;/m1./s1.
What are the key properties of N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid?
N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid has a molecular weight of 535.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid is sourced from PubChem (CID 11620778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).