3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride

C24H32Cl2N4O4 — CID 10185910

IUPAC3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O4.2ClH/c29-24(8-9-25-10-12-26(13-11-25)19-20-4-2-1-3-5-20)21-6-7-22(23(18-21)28(30)31)27-14-16-32-17-15-27;;/h1-7,18H,8-17,19H2;2*1H
InChIKeyYSAMWIOQTOIXGW-UHFFFAOYSA-N
MW511.45 g/mol
LogP3.67
Rot. Bonds8

About 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride

3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride (PubChem CID 10185910) has the molecular formula C24H32Cl2N4O4 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
PubChem CID10185910
Molecular FormulaC24H32Cl2N4O4
Molecular Weight511.45 g/mol
Exact Mass510.18
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O4.2ClH/c29-24(8-9-25-10-12-26(13-11-25)19-20-4-2-1-3-5-20)21-6-7-22(23(18-21)28(30)31)27-14-16-32-17-15-27;;/h1-7,18H,8-17,19H2;2*1H
InChIKeyYSAMWIOQTOIXGW-UHFFFAOYSA-N
XLogP3.67
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
CID 87824427
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
N-benzhydrylidene-4-morpholin-4-yl-3-nitrobenzamide
CID 4277714
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride (CID 10185910) is 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride?
The InChIKey is YSAMWIOQTOIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4.2ClH/c29-24(8-9-25-10-12-26(13-11-25)19-20-4-2-1-3-5-20)21-6-7-22(23(18-21)28(30)31)27-14-16-32-17-15-27;;/h1-7,18H,8-17,19H2;2*1H.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride?
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride has a molecular weight of 511.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride is sourced from PubChem (CID 10185910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).