N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide

C21H30N4O2 — CID 51728801

IUPACN-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)20(27)22-12-6-11-18(26)25-13-7-8-15(14-25)19-23-16-9-4-5-10-17(16)24-19/h4-5,9-10,15H,6-8,11-14H2,1-3H3,(H,22,27)(H,23,24)/t15-/m0/s1
InChIKeyIQWYTGNWFJBPJW-HNNXBMFYSA-N
MW370.50 g/mol
LogP3.21
Rot. Bonds5

About N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide

N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide (PubChem CID 51728801) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
PubChem CID51728801
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)20(27)22-12-6-11-18(26)25-13-7-8-15(14-25)19-23-16-9-4-5-10-17(16)24-19/h4-5,9-10,15H,6-8,11-14H2,1-3H3,(H,22,27)(H,23,24)/t15-/m0/s1
InChIKeyIQWYTGNWFJBPJW-HNNXBMFYSA-N
XLogP3.21
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728802
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 94382267
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide (CID 51728801) is N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide?
The InChIKey is IQWYTGNWFJBPJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)20(27)22-12-6-11-18(26)25-13-7-8-15(14-25)19-23-16-9-4-5-10-17(16)24-19/h4-5,9-10,15H,6-8,11-14H2,1-3H3,(H,22,27)(H,23,24)/t15-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide?
N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide has a molecular weight of 370.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 51728801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).