7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

C27H40ClN5O4 — CID 76731384

IUPAC7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)nc2cccc(Cl)c21
InChIInChI=1S/C27H40ClN5O4/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-37-14-11-31)27(35)25-30-23-8-6-7-22(28)24(23)32(25)9-4-5-12-36-3/h6-8,19-21,29H,4-5,9-18H2,1-3H3
InChIKeyOGUBUVNFRMWQRO-UHFFFAOYSA-N
MW534.10 g/mol
LogP3.05
Rot. Bonds10

About 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 76731384) has the molecular formula C27H40ClN5O4 and a molecular weight of 534.10 g/mol. Its IUPAC name is 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID76731384
Molecular FormulaC27H40ClN5O4
Molecular Weight534.10 g/mol
Exact Mass533.28
IUPAC Name7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)nc2cccc(Cl)c21
InChIInChI=1S/C27H40ClN5O4/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-37-14-11-31)27(35)25-30-23-8-6-7-22(28)24(23)32(25)9-4-5-12-36-3/h6-8,19-21,29H,4-5,9-18H2,1-3H3
InChIKeyOGUBUVNFRMWQRO-UHFFFAOYSA-N
XLogP3.05
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.10
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 76731384) is 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is OGUBUVNFRMWQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O4/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-37-14-11-31)27(35)25-30-23-8-6-7-22(28)24(23)32(25)9-4-5-12-36-3/h6-8,19-21,29H,4-5,9-18H2,1-3H3.
What are the key properties of 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 534.10 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 76731384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).