5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride

C29H44Cl3N5O4 — CID 67320631

IUPAC5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOCCCCn1c(-c2ccccc2)nc(Cl)c1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl
InChIInChI=1S/C29H42ClN5O4.2ClH/c1-21(2)20-35(24-17-23(18-31-19-24)28(36)33-12-15-39-16-13-33)29(37)25-26(30)32-27(22-9-5-4-6-10-22)34(25)11-7-8-14-38-3;;/h4-6,9-10,21,23-24,31H,7-8,11-20H2,1-3H3;2*1H/t23-,24+;;/m1../s1
InChIKeyDTRPFIHHNATIFJ-WCJQCITJSA-N
MW633.06 g/mol
LogP4.41
Rot. Bonds11

About 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride

5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 67320631) has the molecular formula C29H44Cl3N5O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride
PubChem CID67320631
Molecular FormulaC29H44Cl3N5O4
Molecular Weight633.06 g/mol
Exact Mass631.25
IUPAC Name5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOCCCCn1c(-c2ccccc2)nc(Cl)c1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl
InChIInChI=1S/C29H42ClN5O4.2ClH/c1-21(2)20-35(24-17-23(18-31-19-24)28(36)33-12-15-39-16-13-33)29(37)25-26(30)32-27(22-9-5-4-6-10-22)34(25)11-7-8-14-38-3;;/h4-6,9-10,21,23-24,31H,7-8,11-20H2,1-3H3;2*1H/t23-,24+;;/m1../s1
InChIKeyDTRPFIHHNATIFJ-WCJQCITJSA-N
XLogP4.41
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.06
LogP ≤ 54.41
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 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 67320631) is 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride is COCCCCn1c(-c2ccccc2)nc(Cl)c1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl.
What is the InChIKey of 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is DTRPFIHHNATIFJ-WCJQCITJSA-N. The full InChI is InChI=1S/C29H42ClN5O4.2ClH/c1-21(2)20-35(24-17-23(18-31-19-24)28(36)33-12-15-39-16-13-33)29(37)25-26(30)32-27(22-9-5-4-6-10-22)34(25)11-7-8-14-38-3;;/h4-6,9-10,21,23-24,31H,7-8,11-20H2,1-3H3;2*1H/t23-,24+;;/m1../s1.
What are the key properties of 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride?
5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 633.06 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 67320631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).