N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide

C28H37BrN4O2 — CID 42700266

IUPACN-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide
SMILESO=C(CCN(C(=O)Nc1ccc(Br)cc1)C1CCCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H37BrN4O2/c29-23-11-13-24(14-12-23)31-28(35)33(26-9-5-2-6-10-26)20-17-27(34)30-25-15-18-32(19-16-25)21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,25-26H,2,5-6,9-10,15-21H2,(H,30,34)(H,31,35)
InChIKeyIHQYWCGPDFRAMY-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.79
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide

N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide (PubChem CID 42700266) has the molecular formula C28H37BrN4O2 and a molecular weight of 541.53 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide
PubChem CID42700266
Molecular FormulaC28H37BrN4O2
Molecular Weight541.53 g/mol
Exact Mass540.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide
SMILESO=C(CCN(C(=O)Nc1ccc(Br)cc1)C1CCCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H37BrN4O2/c29-23-11-13-24(14-12-23)31-28(35)33(26-9-5-2-6-10-26)20-17-27(34)30-25-15-18-32(19-16-25)21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,25-26H,2,5-6,9-10,15-21H2,(H,30,34)(H,31,35)
InChIKeyIHQYWCGPDFRAMY-UHFFFAOYSA-N
XLogP5.79
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 4271273
N-(1-benzylpiperidin-4-yl)-3-[(3-methylphenyl)carbamoyl-propylamino]propanamide
CID 42700182
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
4-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]butanamide;dihydrochloride
CID 119899114
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
7-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]heptanamide
CID 119899075
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide (CID 42700266) is N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide is O=C(CCN(C(=O)Nc1ccc(Br)cc1)C1CCCCC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide?
The InChIKey is IHQYWCGPDFRAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN4O2/c29-23-11-13-24(14-12-23)31-28(35)33(26-9-5-2-6-10-26)20-17-27(34)30-25-15-18-32(19-16-25)21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,25-26H,2,5-6,9-10,15-21H2,(H,30,34)(H,31,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide?
N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide has a molecular weight of 541.53 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-[(4-bromophenyl)carbamoyl-cyclohexylamino]propanamide is sourced from PubChem (CID 42700266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).