N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide

C22H32N6O3 — CID 46428685

IUPACN,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(C(=O)NNC(=O)c2ccc3c(c2)nc(C)n3CC)CC1
InChIInChI=1S/C22H32N6O3/c1-5-26(6-2)22(31)27-12-10-16(11-13-27)20(29)24-25-21(30)17-8-9-19-18(14-17)23-15(4)28(19)7-3/h8-9,14,16H,5-7,10-13H2,1-4H3,(H,24,29)(H,25,30)
InChIKeySNCQXGKVLQQGCX-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.30
Rot. Bonds5

About N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide

N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide (PubChem CID 46428685) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide
PubChem CID46428685
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC NameN,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(C(=O)NNC(=O)c2ccc3c(c2)nc(C)n3CC)CC1
InChIInChI=1S/C22H32N6O3/c1-5-26(6-2)22(31)27-12-10-16(11-13-27)20(29)24-25-21(30)17-8-9-19-18(14-17)23-15(4)28(19)7-3/h8-9,14,16H,5-7,10-13H2,1-4H3,(H,24,29)(H,25,30)
InChIKeySNCQXGKVLQQGCX-UHFFFAOYSA-N
XLogP2.30
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-methyl-N'-[(2R)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165622
1-ethyl-2-methyl-N'-[(2S)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165621
1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide
CID 51109748
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
cyclopropyl-(1-ethyl-2-methylbenzimidazol-5-yl)methanone
CID 82494804
N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110162803
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
1-ethyl-2-methyl-N'-(3-piperidin-1-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2465145
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701
1-ethyl-N'-(2-iodo-3-methylbenzoyl)-2-methylbenzimidazole-5-carbohydrazide
CID 39707198

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide (CID 46428685) is N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide is CCN(CC)C(=O)N1CCC(C(=O)NNC(=O)c2ccc3c(c2)nc(C)n3CC)CC1.
What is the InChIKey of N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide?
The InChIKey is SNCQXGKVLQQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-5-26(6-2)22(31)27-12-10-16(11-13-27)20(29)24-25-21(30)17-8-9-19-18(14-17)23-15(4)28(19)7-3/h8-9,14,16H,5-7,10-13H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide?
N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide is sourced from PubChem (CID 46428685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).