benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide

C36H54N4O2 — CID 142033558

IUPACbenzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(CC2CCC(N(C)C(=O)C3CCCCC3)C2)CC1.c1ccccc1
InChIInChI=1S/C30H48N4O2.C6H6/c1-3-18-34(30(36)31-22-24-10-6-4-7-11-24)27-16-19-33(20-17-27)23-25-14-15-28(21-25)32(2)29(35)26-12-8-5-9-13-26;1-2-4-6-5-3-1/h4,6-7,10-11,25-28H,3,5,8-9,12-23H2,1-2H3,(H,31,36);1-6H
InChIKeyMRVFPZRUNABMRK-UHFFFAOYSA-N
MW574.85 g/mol
LogP6.97
Rot. Bonds9

About benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide

benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide (PubChem CID 142033558) has the molecular formula C36H54N4O2 and a molecular weight of 574.85 g/mol. Its IUPAC name is benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound Namebenzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
PubChem CID142033558
Molecular FormulaC36H54N4O2
Molecular Weight574.85 g/mol
Exact Mass574.42
IUPAC Namebenzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(CC2CCC(N(C)C(=O)C3CCCCC3)C2)CC1.c1ccccc1
InChIInChI=1S/C30H48N4O2.C6H6/c1-3-18-34(30(36)31-22-24-10-6-4-7-11-24)27-16-19-33(20-17-27)23-25-14-15-28(21-25)32(2)29(35)26-12-8-5-9-13-26;1-2-4-6-5-3-1/h4,6-7,10-11,25-28H,3,5,8-9,12-23H2,1-2H3,(H,31,36);1-6H
InChIKeyMRVFPZRUNABMRK-UHFFFAOYSA-N
XLogP6.97
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
CID 142033219
N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
CID 91499440
N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
CID 70159263
1-(1-benzylpiperidin-4-yl)-3-(cyclohexylmethyl)-1-propylurea
CID 141100611
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid
CID 142021599
1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol
CID 142021428
1-(3-amino-3-sulfanylidenepropyl)-3-benzyl-1-cyclopropylurea
CID 107653524
benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032996
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
2-[methyl-[(3R)-3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 153052530
benzene;N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142033004

Frequently Asked Questions

What is the IUPAC name of benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide (CID 142033558) is benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide is CCCN(C(=O)NCc1ccccc1)C1CCN(CC2CCC(N(C)C(=O)C3CCCCC3)C2)CC1.c1ccccc1.
What is the InChIKey of benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide?
The InChIKey is MRVFPZRUNABMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O2.C6H6/c1-3-18-34(30(36)31-22-24-10-6-4-7-11-24)27-16-19-33(20-17-27)23-25-14-15-28(21-25)32(2)29(35)26-12-8-5-9-13-26;1-2-4-6-5-3-1/h4,6-7,10-11,25-28H,3,5,8-9,12-23H2,1-2H3,(H,31,36);1-6H.
What are the key properties of benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide?
benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide has a molecular weight of 574.85 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 142033558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).