[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

C15H21ClN4O3 — CID 119471146

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H20N4O3.ClH/c1-10-9-16-6-7-18(10)15(20)11-2-5-13(17-12-3-4-12)14(8-11)19(21)22;/h2,5,8,10,12,16-17H,3-4,6-7,9H2,1H3;1H
InChIKeyNXBPSKVHCAEAKF-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.02
Rot. Bonds4

About [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119471146) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119471146
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H20N4O3.ClH/c1-10-9-16-6-7-18(10)15(20)11-2-5-13(17-12-3-4-12)14(8-11)19(21)22;/h2,5,8,10,12,16-17H,3-4,6-7,9H2,1H3;1H
InChIKeyNXBPSKVHCAEAKF-UHFFFAOYSA-N
XLogP2.02
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.02
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

(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 124778522
[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 95333949
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 99811132

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119471146) is [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is CC1CNCCN1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is NXBPSKVHCAEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.ClH/c1-10-9-16-6-7-18(10)15(20)11-2-5-13(17-12-3-4-12)14(8-11)19(21)22;/h2,5,8,10,12,16-17H,3-4,6-7,9H2,1H3;1H.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119471146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).