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

C15H20N4O3 — CID 9314973

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N4O3/c1-17-6-8-18(9-7-17)15(20)11-2-5-13(16-12-3-4-12)14(10-11)19(21)22/h2,5,10,12,16H,3-4,6-9H2,1H3
InChIKeyRZNZVPPBLTWDIE-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.56
Rot. Bonds4

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

[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 9314973) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID9314973
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N4O3/c1-17-6-8-18(9-7-17)15(20)11-2-5-13(16-12-3-4-12)14(10-11)19(21)22/h2,5,10,12,16H,3-4,6-9H2,1H3
InChIKeyRZNZVPPBLTWDIE-UHFFFAOYSA-N
XLogP1.56
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.56
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-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 9314973) is [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RZNZVPPBLTWDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-17-6-8-18(9-7-17)15(20)11-2-5-13(16-12-3-4-12)14(10-11)19(21)22/h2,5,10,12,16H,3-4,6-9H2,1H3.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 304.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 9314973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).