1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide

C27H45N5O4 — CID 163709691

IUPAC1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)C2CNC[C@H](C(=O)N3CCOCC3)C2)nc2c1CCCC2
InChIInChI=1S/C27H45N5O4/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/h20-22,28H,4-19H2,1-3H3/t21-,22?/m1/s1
InChIKeyKICUCCWZDGTVPI-ZMFCMNQTSA-N
MW503.69 g/mol
LogP2.12
Rot. Bonds10

About 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide (PubChem CID 163709691) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide
PubChem CID163709691
Molecular FormulaC27H45N5O4
Molecular Weight503.69 g/mol
Exact Mass503.35
IUPAC Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)C2CNC[C@H](C(=O)N3CCOCC3)C2)nc2c1CCCC2
InChIInChI=1S/C27H45N5O4/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/h20-22,28H,4-19H2,1-3H3/t21-,22?/m1/s1
InChIKeyKICUCCWZDGTVPI-ZMFCMNQTSA-N
XLogP2.12
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.12
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 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide?
The IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide (CID 163709691) is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide.
What is the SMILES notation for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide?
The canonical SMILES for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)C2CNC[C@H](C(=O)N3CCOCC3)C2)nc2c1CCCC2.
What is the InChIKey of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide?
The InChIKey is KICUCCWZDGTVPI-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H45N5O4/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/h20-22,28H,4-19H2,1-3H3/t21-,22?/m1/s1.
What are the key properties of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide?
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 2.12, 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-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4,5,6,7-tetrahydrobenzimidazole-2-carboxamide is sourced from PubChem (CID 163709691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).