(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H18IN3O3 — CID 46374537

IUPAC(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1I
InChIInChI=1S/C18H18IN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyXKJCTTDXHLHOJE-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.47
Rot. Bonds3

About (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46374537) has the molecular formula C18H18IN3O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46374537
Molecular FormulaC18H18IN3O3
Molecular Weight451.26 g/mol
Exact Mass451.04
IUPAC Name(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1I
InChIInChI=1S/C18H18IN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyXKJCTTDXHLHOJE-UHFFFAOYSA-N
XLogP3.47
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
CID 90160960
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943

Frequently Asked Questions

What is the IUPAC name of (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 46374537) is (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1I.
What is the InChIKey of (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is XKJCTTDXHLHOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 451.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46374537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).