2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone

C14H15Cl2N3O2 — CID 59419431

IUPAC2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2cc(Cl)c(N=C=O)c(Cl)c2)CC1
InChIInChI=1S/C14H15Cl2N3O2/c1-18-2-4-19(5-3-18)13(21)8-10-6-11(15)14(17-9-20)12(16)7-10/h6-7H,2-5,8H2,1H3
InChIKeyNOJSHNWSRLOINJ-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.28
Rot. Bonds3

About 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 59419431) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID59419431
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2cc(Cl)c(N=C=O)c(Cl)c2)CC1
InChIInChI=1S/C14H15Cl2N3O2/c1-18-2-4-19(5-3-18)13(21)8-10-6-11(15)14(17-9-20)12(16)7-10/h6-7H,2-5,8H2,1H3
InChIKeyNOJSHNWSRLOINJ-UHFFFAOYSA-N
XLogP2.28
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine
CID 59419452
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 126803535
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 162335034
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
1-(4-methyl-1,4-diazepan-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 78769321

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 59419431) is 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2cc(Cl)c(N=C=O)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NOJSHNWSRLOINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-18-2-4-19(5-3-18)13(21)8-10-6-11(15)14(17-9-20)12(16)7-10/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 328.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 59419431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).