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

C20H21N5O3 — CID 4971761

IUPAC[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone
SMILESCn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N5O3/c1-22-18-8-7-16(25(27)28)13-17(18)21-19(22)14-23-9-11-24(12-10-23)20(26)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyCGZQUNOXZJKWNX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.44
Rot. Bonds4

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

[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone (PubChem CID 4971761) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone
PubChem CID4971761
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone
SMILESCn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N5O3/c1-22-18-8-7-16(25(27)28)13-17(18)21-19(22)14-23-9-11-24(12-10-23)20(26)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyCGZQUNOXZJKWNX-UHFFFAOYSA-N
XLogP2.44
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone (CID 4971761) is [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone is Cn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is CGZQUNOXZJKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-22-18-8-7-16(25(27)28)13-17(18)21-19(22)14-23-9-11-24(12-10-23)20(26)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone?
[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 379.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 4971761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).