(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone

C17H21N5O3 — CID 133305440

IUPAC(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
SMILESCN1CCCC1CNc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-20-8-3-4-13(20)11-19-14-6-5-12(10-15(14)22(24)25)16(23)17-18-7-9-21(17)2/h5-7,9-10,13,19H,3-4,8,11H2,1-2H3
InChIKeyNLKFEQRBIPNOTC-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.07
Rot. Bonds6

About (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone

(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone (PubChem CID 133305440) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
PubChem CID133305440
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
SMILESCN1CCCC1CNc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-20-8-3-4-13(20)11-19-14-6-5-12(10-15(14)22(24)25)16(23)17-18-7-9-21(17)2/h5-7,9-10,13,19H,3-4,8,11H2,1-2H3
InChIKeyNLKFEQRBIPNOTC-UHFFFAOYSA-N
XLogP2.07
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.07
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

(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(1-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133338068
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone (CID 133305440) is (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone is CN1CCCC1CNc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone?
The InChIKey is NLKFEQRBIPNOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-20-8-3-4-13(20)11-19-14-6-5-12(10-15(14)22(24)25)16(23)17-18-7-9-21(17)2/h5-7,9-10,13,19H,3-4,8,11H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone has a molecular weight of 343.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone is sourced from PubChem (CID 133305440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).