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

C27H26Cl3N5O — CID 21100920

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C27H26Cl3N5O/c28-20-3-1-4-21(15-20)35-13-11-34(12-14-35)10-2-9-31-27(36)19-7-5-18(6-8-19)26-32-24-16-22(29)23(30)17-25(24)33-26/h1,3-8,15-17H,2,9-14H2,(H,31,36)(H,32,33)
InChIKeyWJLVFZDQXPPRFH-UHFFFAOYSA-N
MW542.90 g/mol
LogP6.13
Rot. Bonds7

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

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide (PubChem CID 21100920) has the molecular formula C27H26Cl3N5O and a molecular weight of 542.90 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide
PubChem CID21100920
Molecular FormulaC27H26Cl3N5O
Molecular Weight542.90 g/mol
Exact Mass541.12
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C27H26Cl3N5O/c28-20-3-1-4-21(15-20)35-13-11-34(12-14-35)10-2-9-31-27(36)19-7-5-18(6-8-19)26-32-24-16-22(29)23(30)17-25(24)33-26/h1,3-8,15-17H,2,9-14H2,(H,31,36)(H,32,33)
InChIKeyWJLVFZDQXPPRFH-UHFFFAOYSA-N
XLogP6.13
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 56.13
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 N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide (CID 21100920) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide is O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide?
The InChIKey is WJLVFZDQXPPRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N5O/c28-20-3-1-4-21(15-20)35-13-11-34(12-14-35)10-2-9-31-27(36)19-7-5-18(6-8-19)26-32-24-16-22(29)23(30)17-25(24)33-26/h1,3-8,15-17H,2,9-14H2,(H,31,36)(H,32,33).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide has a molecular weight of 542.90 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide is sourced from PubChem (CID 21100920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).