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

C27H41N5O4 — CID 44554894

IUPAC1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyRHIBAIKQWJNESW-YADHBBJMSA-N
MW499.66 g/mol
LogP2.40
Rot. Bonds10

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

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 44554894) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID44554894
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyRHIBAIKQWJNESW-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

Tak-272
CID 56591871
2-[(1-Methyl-1h-Benzimidazol-2-Yl)methyl]-6-Morpholin-4-Ylpyrimidin-4(3h)-One
CID 135566644
N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide
CID 58355176
1-ethyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355241
N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 58355435
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355440
1-methyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355480
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 58355526
N-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide
CID 68041083
1-[3-[[2-(2-Ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one
CID 71819545
N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]butanamide
CID 4905097
ethyl 2-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]acetyl]amino]acetate
CID 16810437

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 44554894) is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is RHIBAIKQWJNESW-YADHBBJMSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
1-(4-methoxybutyl)-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-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 44554894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).