1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

C27H41N5O4 — CID 58355190

IUPAC1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCCOCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C27H41N5O4/c1-4-35-13-7-10-31-24-9-6-5-8-23(24)29-25(31)27(34)32(19-20(2)3)22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30/h5-6,8-9,20-22,28H,4,7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyPEVFDQXYJJNBQZ-YADHBBJMSA-N
MW499.66 g/mol
LogP2.40
Rot. Bonds10

About 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 58355190) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID58355190
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCCOCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C27H41N5O4/c1-4-35-13-7-10-31-24-9-6-5-8-23(24)29-25(31)27(34)32(19-20(2)3)22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30/h5-6,8-9,20-22,28H,4,7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyPEVFDQXYJJNBQZ-YADHBBJMSA-N
XLogP2.40
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.40
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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Related Compounds

N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide
CID 58355278
1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67320918
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
CID 169428466
N-(cyclopropylmethyl)-1-(3-methoxypropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355167
N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321031
N-[(3S,5R)-5-(7-azabicyclo[2.2.1]heptane-7-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 67321491
4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355303
N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 143914258
7-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 76731384
7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355582
tert-butyl (3R,5R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 70883466
tert-butyl (5R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355542

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 58355190) is 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is CCOCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.
What is the InChIKey of 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is PEVFDQXYJJNBQZ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-4-35-13-7-10-31-24-9-6-5-8-23(24)29-25(31)27(34)32(19-20(2)3)22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30/h5-6,8-9,20-22,28H,4,7,10-19H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 58355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).