(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone

C21H21ClN4O4 — CID 21482343

IUPAC(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone
SMILESCc1nc(CN(C)C)n(-c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2Cl)c1CO
InChIInChI=1S/C21H21ClN4O4/c1-13-19(12-27)25(20(23-13)11-24(2)3)18-9-8-14(26(29)30)10-16(18)21(28)15-6-4-5-7-17(15)22/h4-10,27H,11-12H2,1-3H3
InChIKeyQPTDSQCBCJYNBD-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.53
Rot. Bonds7

About (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone

(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone (PubChem CID 21482343) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone
PubChem CID21482343
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone
SMILESCc1nc(CN(C)C)n(-c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2Cl)c1CO
InChIInChI=1S/C21H21ClN4O4/c1-13-19(12-27)25(20(23-13)11-24(2)3)18-9-8-14(26(29)30)10-16(18)21(28)15-6-4-5-7-17(15)22/h4-10,27H,11-12H2,1-3H3
InChIKeyQPTDSQCBCJYNBD-UHFFFAOYSA-N
XLogP3.53
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21494780
(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450903
(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450960
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
CID 21488611
(E)-but-2-enedioic acid;(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
CID 5282422
1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 21487139
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
CID 130356545
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21494754
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone (CID 21482343) is (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone is Cc1nc(CN(C)C)n(-c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2Cl)c1CO.
What is the InChIKey of (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone?
The InChIKey is QPTDSQCBCJYNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13-19(12-27)25(20(23-13)11-24(2)3)18-9-8-14(26(29)30)10-16(18)21(28)15-6-4-5-7-17(15)22/h4-10,27H,11-12H2,1-3H3.
What are the key properties of (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone?
(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone has a molecular weight of 428.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone is sourced from PubChem (CID 21482343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).