[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C16H22N4O3 — CID 119539671

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H22N4O3/c1-17-9-11-6-7-19(10-11)16(21)12-2-5-14(18-13-3-4-13)15(8-12)20(22)23/h2,5,8,11,13,17-18H,3-4,6-7,9-10H2,1H3
InChIKeyZQWXJSDNYJJIET-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.85
Rot. Bonds6

About [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119539671) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119539671
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H22N4O3/c1-17-9-11-6-7-19(10-11)16(21)12-2-5-14(18-13-3-4-13)15(8-12)20(22)23/h2,5,8,11,13,17-18H,3-4,6-7,9-10H2,1H3
InChIKeyZQWXJSDNYJJIET-UHFFFAOYSA-N
XLogP1.85
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
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-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119539671) is [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZQWXJSDNYJJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-17-9-11-6-7-19(10-11)16(21)12-2-5-14(18-13-3-4-13)15(8-12)20(22)23/h2,5,8,11,13,17-18H,3-4,6-7,9-10H2,1H3.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 318.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119539671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).