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

C29H43N5O4 — CID 58355464

IUPAC3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1
InChIInChI=1S/C29H43N5O4/c1-22(2)21-34(25-17-24(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-27(23-9-5-4-6-10-23)33(26)11-7-8-14-37-3/h4-6,9-10,20,22,24-25,30H,7-8,11-19,21H2,1-3H3/t24-,25+/m1/s1
InChIKeyNZIIDCYRLVLIBY-RPBOFIJWSA-N
MW525.69 g/mol
LogP2.91
Rot. Bonds11

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

3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide (PubChem CID 58355464) has the molecular formula C29H43N5O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide
PubChem CID58355464
Molecular FormulaC29H43N5O4
Molecular Weight525.69 g/mol
Exact Mass525.33
IUPAC Name3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1
InChIInChI=1S/C29H43N5O4/c1-22(2)21-34(25-17-24(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-27(23-9-5-4-6-10-23)33(26)11-7-8-14-37-3/h4-6,9-10,20,22,24-25,30H,7-8,11-19,21H2,1-3H3/t24-,25+/m1/s1
InChIKeyNZIIDCYRLVLIBY-RPBOFIJWSA-N
XLogP2.91
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 52.91
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 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide?
The IUPAC name of 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide (CID 58355464) is 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1.
What is the InChIKey of 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide?
The InChIKey is NZIIDCYRLVLIBY-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H43N5O4/c1-22(2)21-34(25-17-24(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-27(23-9-5-4-6-10-23)33(26)11-7-8-14-37-3/h4-6,9-10,20,22,24-25,30H,7-8,11-19,21H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide?
3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide is sourced from PubChem (CID 58355464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).