(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone

C18H18ClN3O3 — CID 43065648

IUPAC(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-16-5-3-15(4-6-16)18(23)21-11-9-20(10-12-21)13-14-1-7-17(8-2-14)22(24)25/h1-8H,9-13H2
InChIKeyJAMNPLRWUDRMDG-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.21
Rot. Bonds4

About (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 43065648) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID43065648
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-16-5-3-15(4-6-16)18(23)21-11-9-20(10-12-21)13-14-1-7-17(8-2-14)22(24)25/h1-8H,9-13H2
InChIKeyJAMNPLRWUDRMDG-UHFFFAOYSA-N
XLogP3.21
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
CID 5073282
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 43065648) is (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is JAMNPLRWUDRMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-16-5-3-15(4-6-16)18(23)21-11-9-20(10-12-21)13-14-1-7-17(8-2-14)22(24)25/h1-8H,9-13H2.
What are the key properties of (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 359.81 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 43065648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).