4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide

C31H37N5O4 — CID 42673367

IUPAC4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C31H37N5O4/c1-34(22-23-9-4-2-5-10-23)30(38)26-21-25(32-29(37)28-13-8-20-40-28)14-15-27(26)35-16-18-36(19-17-35)31(39)33-24-11-6-3-7-12-24/h2,4-5,8-10,13-15,20-21,24H,3,6-7,11-12,16-19,22H2,1H3,(H,32,37)(H,33,39)
InChIKeyREOLEEPSITZONL-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.97
Rot. Bonds7

About 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide

4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 42673367) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID42673367
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C31H37N5O4/c1-34(22-23-9-4-2-5-10-23)30(38)26-21-25(32-29(37)28-13-8-20-40-28)14-15-27(26)35-16-18-36(19-17-35)31(39)33-24-11-6-3-7-12-24/h2,4-5,8-10,13-15,20-21,24H,3,6-7,11-12,16-19,22H2,1H3,(H,32,37)(H,33,39)
InChIKeyREOLEEPSITZONL-UHFFFAOYSA-N
XLogP4.97
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 42673221
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42673345
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301
4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42675448
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
CID 42752862
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678369
N-[3-[methyl(phenyl)carbamoyl]-4-morpholin-4-ylphenyl]furan-2-carboxamide
CID 6463083
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide (CID 42673367) is 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide is CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is REOLEEPSITZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-34(22-23-9-4-2-5-10-23)30(38)26-21-25(32-29(37)28-13-8-20-40-28)14-15-27(26)35-16-18-36(19-17-35)31(39)33-24-11-6-3-7-12-24/h2,4-5,8-10,13-15,20-21,24H,3,6-7,11-12,16-19,22H2,1H3,(H,32,37)(H,33,39).
What are the key properties of 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 42673367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).