1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one

C17H23N5O3 — CID 4886315

IUPAC1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C17H23N5O3/c1-3-4-17(23)21-9-7-20(8-10-21)12-16-18-14-11-13(22(24)25)5-6-15(14)19(16)2/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyPSVVJMPALRMUGL-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.93
Rot. Bonds5

About 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one

1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 4886315) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID4886315
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C17H23N5O3/c1-3-4-17(23)21-9-7-20(8-10-21)12-16-18-14-11-13(22(24)25)5-6-15(14)19(16)2/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyPSVVJMPALRMUGL-UHFFFAOYSA-N
XLogP1.93
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tinostamustine
CID 46836227
5-Nitro-1-phenylbenzimidazole
CID 739094
5-[1-(1,3-Dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
CID 122512239
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N,N-diethyl-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
CID 10091056
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N,N-dimethyl-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
CID 10360506
[3-(5-ethyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a]quinoxalin-5-yl]-pyrrolidin-1-ylmethanone
CID 10713806
1-[4-[(1-Methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 938744
1-Ethyl-5-nitro-1H-benzo[D]imidazole
CID 3456454
Flunitazene
CID 156588967
3-(1,2-Dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea
CID 893311
1-(1,2-Dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea
CID 893937
N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]propanamide
CID 1509016

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one (CID 4886315) is 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1.
What is the InChIKey of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is PSVVJMPALRMUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-4-17(23)21-9-7-20(8-10-21)12-16-18-14-11-13(22(24)25)5-6-15(14)19(16)2/h5-6,11H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 345.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 4886315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).