4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide

C28H29Cl2N5O — CID 21101029

IUPAC4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide
SMILESCc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3)nc2cc1Cl
InChIInChI=1S/C28H29Cl2N5O/c1-19-16-25-26(18-24(19)30)33-27(32-25)20-6-8-21(9-7-20)28(36)31-10-3-11-34-12-14-35(15-13-34)23-5-2-4-22(29)17-23/h2,4-9,16-18H,3,10-15H2,1H3,(H,31,36)(H,32,33)
InChIKeyNADLJHUJKCFRKS-UHFFFAOYSA-N
MW522.48 g/mol
LogP5.79
Rot. Bonds7

About 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide

4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide (PubChem CID 21101029) has the molecular formula C28H29Cl2N5O and a molecular weight of 522.48 g/mol. Its IUPAC name is 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide
PubChem CID21101029
Molecular FormulaC28H29Cl2N5O
Molecular Weight522.48 g/mol
Exact Mass521.17
IUPAC Name4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide
SMILESCc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3)nc2cc1Cl
InChIInChI=1S/C28H29Cl2N5O/c1-19-16-25-26(18-24(19)30)33-27(32-25)20-6-8-21(9-7-20)28(36)31-10-3-11-34-12-14-35(15-13-34)23-5-2-4-22(29)17-23/h2,4-9,16-18H,3,10-15H2,1H3,(H,31,36)(H,32,33)
InChIKeyNADLJHUJKCFRKS-UHFFFAOYSA-N
XLogP5.79
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide?
The IUPAC name of 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide (CID 21101029) is 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide is Cc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3)nc2cc1Cl.
What is the InChIKey of 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide?
The InChIKey is NADLJHUJKCFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O/c1-19-16-25-26(18-24(19)30)33-27(32-25)20-6-8-21(9-7-20)28(36)31-10-3-11-34-12-14-35(15-13-34)23-5-2-4-22(29)17-23/h2,4-9,16-18H,3,10-15H2,1H3,(H,31,36)(H,32,33).
What are the key properties of 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide?
4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide has a molecular weight of 522.48 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 21101029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).