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

C20H21ClN4O3 — CID 52724340

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-15-2-6-17(7-3-15)23-9-11-24(12-10-23)20(26)14-1-8-18(22-16-4-5-16)19(13-14)25(27)28/h1-3,6-8,13,16,22H,4-5,9-12H2
InChIKeyMWRIENDGOURZAD-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.78
Rot. Bonds5

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

[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone (PubChem CID 52724340) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
PubChem CID52724340
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-15-2-6-17(7-3-15)23-9-11-24(12-10-23)20(26)14-1-8-18(22-16-4-5-16)19(13-14)25(27)28/h1-3,6-8,13,16,22H,4-5,9-12H2
InChIKeyMWRIENDGOURZAD-UHFFFAOYSA-N
XLogP3.78
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.78
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-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55971317
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254923
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
4-(cyclopropylamino)-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797008

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone (CID 52724340) is [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone is O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The InChIKey is MWRIENDGOURZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-15-2-6-17(7-3-15)23-9-11-24(12-10-23)20(26)14-1-8-18(22-16-4-5-16)19(13-14)25(27)28/h1-3,6-8,13,16,22H,4-5,9-12H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone has a molecular weight of 400.87 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 52724340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).