N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide

C29H31BrClN3O2 — CID 44532394

IUPACN-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
SMILESO=C(NCCCCN1CCC(c2ccc(Br)cc2)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H31BrClN3O2/c30-25-9-3-21(4-10-25)22-15-19-34(20-16-22)18-2-1-17-32-28(35)23-7-13-27(14-8-23)33-29(36)24-5-11-26(31)12-6-24/h3-14,22H,1-2,15-20H2,(H,32,35)(H,33,36)
InChIKeyNVGYGVGHYWGMFP-UHFFFAOYSA-N
MW568.94 g/mol
LogP6.74
Rot. Bonds9

About N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide

N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide (PubChem CID 44532394) has the molecular formula C29H31BrClN3O2 and a molecular weight of 568.94 g/mol. Its IUPAC name is N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
PubChem CID44532394
Molecular FormulaC29H31BrClN3O2
Molecular Weight568.94 g/mol
Exact Mass567.13
IUPAC NameN-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
SMILESO=C(NCCCCN1CCC(c2ccc(Br)cc2)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H31BrClN3O2/c30-25-9-3-21(4-10-25)22-15-19-34(20-16-22)18-2-1-17-32-28(35)23-7-13-27(14-8-23)33-29(36)24-5-11-26(31)12-6-24/h3-14,22H,1-2,15-20H2,(H,32,35)(H,33,36)
InChIKeyNVGYGVGHYWGMFP-UHFFFAOYSA-N
XLogP6.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
The IUPAC name of N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide (CID 44532394) is N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
The canonical SMILES for N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide is O=C(NCCCCN1CCC(c2ccc(Br)cc2)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
The InChIKey is NVGYGVGHYWGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClN3O2/c30-25-9-3-21(4-10-25)22-15-19-34(20-16-22)18-2-1-17-32-28(35)23-7-13-27(14-8-23)33-29(36)24-5-11-26(31)12-6-24/h3-14,22H,1-2,15-20H2,(H,32,35)(H,33,36).
What are the key properties of N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide has a molecular weight of 568.94 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromophenyl)piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide is sourced from PubChem (CID 44532394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).