[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid

C12H16ClN3O2 — CID 141195641

IUPAC[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
SMILESCN1CCN(c2ccc(NC(=O)O)cc2Cl)CC1
InChIInChI=1S/C12H16ClN3O2/c1-15-4-6-16(7-5-15)11-3-2-9(8-10(11)13)14-12(17)18/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKeyLJZQMNOBFSFMAM-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.18
Rot. Bonds2

About [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid

[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid (PubChem CID 141195641) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
PubChem CID141195641
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
SMILESCN1CCN(c2ccc(NC(=O)O)cc2Cl)CC1
InChIInChI=1S/C12H16ClN3O2/c1-15-4-6-16(7-5-15)11-3-2-9(8-10(11)13)14-12(17)18/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKeyLJZQMNOBFSFMAM-UHFFFAOYSA-N
XLogP2.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
3,5-dichloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 3966060
1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
CID 86875192
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
The IUPAC name of [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid (CID 141195641) is [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid.
What is the SMILES notation for [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
The canonical SMILES for [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid is CN1CCN(c2ccc(NC(=O)O)cc2Cl)CC1.
What is the InChIKey of [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
The InChIKey is LJZQMNOBFSFMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-15-4-6-16(7-5-15)11-3-2-9(8-10(11)13)14-12(17)18/h2-3,8,14H,4-7H2,1H3,(H,17,18).
What are the key properties of [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid has a molecular weight of 269.73 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid is sourced from PubChem (CID 141195641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).