(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone

C24H22ClN3O4 — CID 17368945

IUPAC(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H22ClN3O4/c25-23-16-20(28(30)31)8-11-22(23)24(29)27-14-12-26(13-15-27)19-6-9-21(10-7-19)32-17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2
InChIKeyUGJBSUIXNMDYNW-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.79
Rot. Bonds6

About (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 17368945) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
PubChem CID17368945
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H22ClN3O4/c25-23-16-20(28(30)31)8-11-22(23)24(29)27-14-12-26(13-15-27)19-6-9-21(10-7-19)32-17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2
InChIKeyUGJBSUIXNMDYNW-UHFFFAOYSA-N
XLogP4.79
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759317
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone (CID 17368945) is (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is UGJBSUIXNMDYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-23-16-20(28(30)31)8-11-22(23)24(29)27-14-12-26(13-15-27)19-6-9-21(10-7-19)32-17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2.
What are the key properties of (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 451.91 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17368945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).