(3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride

C12H17ClIN3O — CID 165429772

IUPAC(3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@@H]1CN(C(=O)Nc2ccccc2I)CCN1.Cl
InChIInChI=1S/C12H16IN3O.ClH/c1-9-8-16(7-6-14-9)12(17)15-11-5-3-2-4-10(11)13;/h2-5,9,14H,6-8H2,1H3,(H,15,17);1H/t9-;/m1./s1
InChIKeyHLYYICLZHVGFHY-SBSPUUFOSA-N
MW381.65 g/mol
LogP2.54
Rot. Bonds1

About (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride

(3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 165429772) has the molecular formula C12H17ClIN3O and a molecular weight of 381.65 g/mol. Its IUPAC name is (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
PubChem CID165429772
Molecular FormulaC12H17ClIN3O
Molecular Weight381.65 g/mol
Exact Mass381.01
IUPAC Name(3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@@H]1CN(C(=O)Nc2ccccc2I)CCN1.Cl
InChIInChI=1S/C12H16IN3O.ClH/c1-9-8-16(7-6-14-9)12(17)15-11-5-3-2-4-10(11)13;/h2-5,9,14H,6-8H2,1H3,(H,15,17);1H/t9-;/m1./s1
InChIKeyHLYYICLZHVGFHY-SBSPUUFOSA-N
XLogP2.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
N-(1H-indol-4-yl)-3-methylpiperazine-1-carboxamide
CID 121452523
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
N-(2-fluorophenyl)-3-(3-methylpiperazine-1-carbonyl)piperidine-1-carboxamide;hydrochloride
CID 119577627
N-(2-iodophenyl)-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 3480255
2,2-dimethyl-N-[2-(3-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119580181
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
4-chloro-N-[2-(3-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 119576131
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437
N-[2-methyl-5-(3-methylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119579469

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride (CID 165429772) is (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride is C[C@@H]1CN(C(=O)Nc2ccccc2I)CCN1.Cl.
What is the InChIKey of (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is HLYYICLZHVGFHY-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H16IN3O.ClH/c1-9-8-16(7-6-14-9)12(17)15-11-5-3-2-4-10(11)13;/h2-5,9,14H,6-8H2,1H3,(H,15,17);1H/t9-;/m1./s1.
What are the key properties of (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride?
(3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 381.65 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-iodophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 165429772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).