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

C19H21N3O3 — CID 24649923

IUPAC(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1ccc(C(=O)N2CCCC2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-20-17-10-9-15(13-18(17)22(24)25)19(23)21-11-5-8-16(21)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16,20H,5,8,11-12H2,1H3
InChIKeyJKIZKIICCXLSCN-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.48
Rot. Bonds5

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

(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone (PubChem CID 24649923) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
PubChem CID24649923
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1ccc(C(=O)N2CCCC2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-20-17-10-9-15(13-18(17)22(24)25)19(23)21-11-5-8-16(21)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16,20H,5,8,11-12H2,1H3
InChIKeyJKIZKIICCXLSCN-UHFFFAOYSA-N
XLogP3.48
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 25375184
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608

Frequently Asked Questions

What is the IUPAC name of (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone?
The IUPAC name of (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone (CID 24649923) is (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone?
The canonical SMILES for (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone is CNc1ccc(C(=O)N2CCCC2Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone?
The InChIKey is JKIZKIICCXLSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-20-17-10-9-15(13-18(17)22(24)25)19(23)21-11-5-8-16(21)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16,20H,5,8,11-12H2,1H3.
What are the key properties of (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone?
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone has a molecular weight of 339.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 24649923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).