2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate

C15H20ClN3O3 — CID 108741130

IUPAC2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate
SMILESCN1CCN(C(=O)c2ccc(NC(=O)OCCCl)cc2)CC1
InChIInChI=1S/C15H20ClN3O3/c1-18-7-9-19(10-8-18)14(20)12-2-4-13(5-3-12)17-15(21)22-11-6-16/h2-5H,6-11H2,1H3,(H,17,21)
InChIKeyQYVYWCXOMVIXTH-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.86
Rot. Bonds4

About 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate

2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate (PubChem CID 108741130) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate
PubChem CID108741130
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate
SMILESCN1CCN(C(=O)c2ccc(NC(=O)OCCCl)cc2)CC1
InChIInChI=1S/C15H20ClN3O3/c1-18-7-9-19(10-8-18)14(20)12-2-4-13(5-3-12)17-15(21)22-11-6-16/h2-5H,6-11H2,1H3,(H,17,21)
InChIKeyQYVYWCXOMVIXTH-UHFFFAOYSA-N
XLogP1.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 118087553
2-amino-3-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pentanamide
CID 119861312
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843
3-(4-chlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 108741133
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
7-amino-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]heptanamide
CID 119861246
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
2-amino-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 119946776
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 110602623
2-(2-methylphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 110664380
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate?
The IUPAC name of 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate (CID 108741130) is 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate is CN1CCN(C(=O)c2ccc(NC(=O)OCCCl)cc2)CC1.
What is the InChIKey of 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate?
The InChIKey is QYVYWCXOMVIXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-18-7-9-19(10-8-18)14(20)12-2-4-13(5-3-12)17-15(21)22-11-6-16/h2-5H,6-11H2,1H3,(H,17,21).
What are the key properties of 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate?
2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate has a molecular weight of 325.80 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 108741130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).