[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone

C14H20N4O3 — CID 63174933

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(N(C)C)C2)c1
InChIInChI=1S/C14H20N4O3/c1-15-10-4-5-13(18(20)21)12(8-10)14(19)17-7-6-11(9-17)16(2)3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyCXFIHGCOMPMMOR-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.41
Rot. Bonds4

About [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone (PubChem CID 63174933) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
PubChem CID63174933
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(N(C)C)C2)c1
InChIInChI=1S/C14H20N4O3/c1-15-10-4-5-13(18(20)21)12(8-10)14(19)17-7-6-11(9-17)16(2)3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyCXFIHGCOMPMMOR-UHFFFAOYSA-N
XLogP1.41
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
N-cyclopropyl-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62170323
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone
CID 106673753
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
N-[2-(dimethylamino)ethyl]-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63726710
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone (CID 63174933) is [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone is CNc1ccc([N+](=O)[O-])c(C(=O)N2CCC(N(C)C)C2)c1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
The InChIKey is CXFIHGCOMPMMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-15-10-4-5-13(18(20)21)12(8-10)14(19)17-7-6-11(9-17)16(2)3/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone has a molecular weight of 292.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone is sourced from PubChem (CID 63174933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).