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

C29H32ClN5O3 — CID 21101059

IUPACN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc2nc(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3)[nH]c2c1
InChIInChI=1S/C29H32ClN5O3/c1-37-23-9-10-24-25(19-23)33-28(32-24)20-4-6-21(7-5-20)29(36)31-12-3-13-34-14-16-35(17-15-34)26-18-22(30)8-11-27(26)38-2/h4-11,18-19H,3,12-17H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyXGKRCSULJJMJAU-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.84
Rot. Bonds9

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

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide (PubChem CID 21101059) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
PubChem CID21101059
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc2nc(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3)[nH]c2c1
InChIInChI=1S/C29H32ClN5O3/c1-37-23-9-10-24-25(19-23)33-28(32-24)20-4-6-21(7-5-20)29(36)31-12-3-13-34-14-16-35(17-15-34)26-18-22(30)8-11-27(26)38-2/h4-11,18-19H,3,12-17H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyXGKRCSULJJMJAU-UHFFFAOYSA-N
XLogP4.84
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide (CID 21101059) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide is COc1ccc2nc(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3)[nH]c2c1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
The InChIKey is XGKRCSULJJMJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-37-23-9-10-24-25(19-23)33-28(32-24)20-4-6-21(7-5-20)29(36)31-12-3-13-34-14-16-35(17-15-34)26-18-22(30)8-11-27(26)38-2/h4-11,18-19H,3,12-17H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide has a molecular weight of 534.06 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide is sourced from PubChem (CID 21101059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).