N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

C24H25ClN4O2 — CID 134588992

IUPACN-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C24H25ClN4O2/c1-27-13-15-28(16-14-27)21-11-12-23(29(30)31)22(17-21)26-24(18-5-3-2-4-6-18)19-7-9-20(25)10-8-19/h2-12,17,24,26H,13-16H2,1H3
InChIKeySMMKLFYZDDHVIB-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.20
Rot. Bonds6

About N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 134588992) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID134588992
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC NameN-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C24H25ClN4O2/c1-27-13-15-28(16-14-27)21-11-12-23(29(30)31)22(17-21)26-24(18-5-3-2-4-6-18)19-7-9-20(25)10-8-19/h2-12,17,24,26H,13-16H2,1H3
InChIKeySMMKLFYZDDHVIB-UHFFFAOYSA-N
XLogP5.20
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.20
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

N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine
CID 616691
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 2891368
N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline
CID 2870665
2-nitro-N-(1-phenylethyl)-5-(1-piperazinyl)aniline
CID 2771402
N-(4-chlorobenzyl)-2-nitro-5-(piperazin-1-yl)aniline
CID 2870667
5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906325
N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 3834013
1-{3-[(4-Chlorobenzyl)amino]-4-nitrophenyl}-4-methylpiperazine
CID 4494260
N-(4-fluorobenzyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 11667340
N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
CID 2901754
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 5206725

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 134588992) is N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is CN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is SMMKLFYZDDHVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-27-13-15-28(16-14-27)21-11-12-23(29(30)31)22(17-21)26-24(18-5-3-2-4-6-18)19-7-9-20(25)10-8-19/h2-12,17,24,26H,13-16H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 436.94 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 134588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).