3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride

C26H29Cl2N5O5 — CID 87824427

IUPAC3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H27N5O5.2ClH/c32-26(12-13-28-14-16-29(17-15-28)19-20-4-2-1-3-5-20)21-6-8-22(9-7-21)27-24-11-10-23(30(33)34)18-25(24)31(35)36;;/h1-11,18,27H,12-17,19H2;2*1H
InChIKeyMTYULAKCWBRWMP-UHFFFAOYSA-N
MW562.45 g/mol
LogP5.48
Rot. Bonds10

About 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride

3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride (PubChem CID 87824427) has the molecular formula C26H29Cl2N5O5 and a molecular weight of 562.45 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
PubChem CID87824427
Molecular FormulaC26H29Cl2N5O5
Molecular Weight562.45 g/mol
Exact Mass561.15
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H27N5O5.2ClH/c32-26(12-13-28-14-16-29(17-15-28)19-20-4-2-1-3-5-20)21-6-8-22(9-7-21)27-24-11-10-23(30(33)34)18-25(24)31(35)36;;/h1-11,18,27H,12-17,19H2;2*1H
InChIKeyMTYULAKCWBRWMP-UHFFFAOYSA-N
XLogP5.48
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
CID 141030273
4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
CID 36785850
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride (CID 87824427) is 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride?
The InChIKey is MTYULAKCWBRWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5.2ClH/c32-26(12-13-28-14-16-29(17-15-28)19-20-4-2-1-3-5-20)21-6-8-22(9-7-21)27-24-11-10-23(30(33)34)18-25(24)31(35)36;;/h1-11,18,27H,12-17,19H2;2*1H.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride?
3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride has a molecular weight of 562.45 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride is sourced from PubChem (CID 87824427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).