1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one

C21H25ClN4O3 — CID 31370271

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3/c22-18-5-3-17(4-6-18)16-24-12-14-25(15-13-24)21(27)2-1-11-23-19-7-9-20(10-8-19)26(28)29/h3-10,23H,1-2,11-16H2
InChIKeyKJTPEABEDWGVJA-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.78
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one (PubChem CID 31370271) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
PubChem CID31370271
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3/c22-18-5-3-17(4-6-18)16-24-12-14-25(15-13-24)21(27)2-1-11-23-19-7-9-20(10-8-19)26(28)29/h3-10,23H,1-2,11-16H2
InChIKeyKJTPEABEDWGVJA-UHFFFAOYSA-N
XLogP3.78
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one (CID 31370271) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one is O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one?
The InChIKey is KJTPEABEDWGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-18-5-3-17(4-6-18)16-24-12-14-25(15-13-24)21(27)2-1-11-23-19-7-9-20(10-8-19)26(28)29/h3-10,23H,1-2,11-16H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one has a molecular weight of 416.91 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 31370271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).