N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

C28H45N7O3 — CID 143914258

IUPACN-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCNCCCCCCn1c(C(=O)N(CC(C)N)C2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C28H45N7O3/c1-21(29)20-35(23-17-22(18-31-19-23)27(36)33-13-15-38-16-14-33)28(37)26-32-24-9-5-6-10-25(24)34(26)12-8-4-3-7-11-30-2/h5-6,9-10,21-23,30-31H,3-4,7-8,11-20,29H2,1-2H3/t21?,22-,23?/m1/s1
InChIKeyYGFHVNZJPIRUIB-OOMBGRCJSA-N
MW527.71 g/mol
LogP1.44
Rot. Bonds12

About N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 143914258) has the molecular formula C28H45N7O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID143914258
Molecular FormulaC28H45N7O3
Molecular Weight527.71 g/mol
Exact Mass527.36
IUPAC NameN-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCNCCCCCCn1c(C(=O)N(CC(C)N)C2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C28H45N7O3/c1-21(29)20-35(23-17-22(18-31-19-23)27(36)33-13-15-38-16-14-33)28(37)26-32-24-9-5-6-10-25(24)34(26)12-8-4-3-7-11-30-2/h5-6,9-10,21-23,30-31H,3-4,7-8,11-20,29H2,1-2H3/t21?,22-,23?/m1/s1
InChIKeyYGFHVNZJPIRUIB-OOMBGRCJSA-N
XLogP1.44
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355190
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
N-(cyclopropylmethyl)-1-(3-methoxypropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355167
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
CID 169428466
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
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 N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 143914258) is N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is CNCCCCCCn1c(C(=O)N(CC(C)N)C2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.
What is the InChIKey of N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is YGFHVNZJPIRUIB-OOMBGRCJSA-N. The full InChI is InChI=1S/C28H45N7O3/c1-21(29)20-35(23-17-22(18-31-19-23)27(36)33-13-15-38-16-14-33)28(37)26-32-24-9-5-6-10-25(24)34(26)12-8-4-3-7-11-30-2/h5-6,9-10,21-23,30-31H,3-4,7-8,11-20,29H2,1-2H3/t21?,22-,23?/m1/s1.
What are the key properties of N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?
N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 1.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopropyl)-1-[6-(methylamino)hexyl]-N-[(5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 143914258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).