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

C30H34ClN5O4 — CID 21101057

IUPACN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc2nc(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3OC)[nH]c2c1
InChIInChI=1S/C30H34ClN5O4/c1-38-22-7-9-24-25(19-22)34-29(33-24)23-8-5-20(17-28(23)40-3)30(37)32-11-4-12-35-13-15-36(16-14-35)26-18-21(31)6-10-27(26)39-2/h5-10,17-19H,4,11-16H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyOQFFRRVCSKXRNV-UHFFFAOYSA-N
MW564.09 g/mol
LogP4.85
Rot. Bonds10

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

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide (PubChem CID 21101057) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
PubChem CID21101057
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc2nc(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3OC)[nH]c2c1
InChIInChI=1S/C30H34ClN5O4/c1-38-22-7-9-24-25(19-22)34-29(33-24)23-8-5-20(17-28(23)40-3)30(37)32-11-4-12-35-13-15-36(16-14-35)26-18-21(31)6-10-27(26)39-2/h5-10,17-19H,4,11-16H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyOQFFRRVCSKXRNV-UHFFFAOYSA-N
XLogP4.85
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide (CID 21101057) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-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]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide is COc1ccc2nc(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3OC)[nH]c2c1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
The InChIKey is OQFFRRVCSKXRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-38-22-7-9-24-25(19-22)34-29(33-24)23-8-5-20(17-28(23)40-3)30(37)32-11-4-12-35-13-15-36(16-14-35)26-18-21(31)6-10-27(26)39-2/h5-10,17-19H,4,11-16H2,1-3H3,(H,32,37)(H,33,34).
What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide has a molecular weight of 564.09 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide is sourced from PubChem (CID 21101057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).