2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate

C17H26ClN3O2 — CID 18430905

IUPAC2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)OCCCl
InChIInChI=1S/C17H26ClN3O2/c18-7-14-23-17(22)19-8-4-9-20-10-12-21(13-11-20)15-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2,(H,19,22)
InChIKeyMLLQABUKBBSKGN-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.16
Rot. Bonds8

About 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate

2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate (PubChem CID 18430905) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
PubChem CID18430905
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)OCCCl
InChIInChI=1S/C17H26ClN3O2/c18-7-14-23-17(22)19-8-4-9-20-10-12-21(13-11-20)15-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2,(H,19,22)
InChIKeyMLLQABUKBBSKGN-UHFFFAOYSA-N
XLogP2.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
CID 88677924
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methoxybutanamide
CID 120597571
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methoxyethoxy)benzamide
CID 55997633
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
2-(3-chlorophenyl)ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
CID 6734387
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate?
The IUPAC name of 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate (CID 18430905) is 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate is O=C(NCCCN1CCN(Cc2ccccc2)CC1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate?
The InChIKey is MLLQABUKBBSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c18-7-14-23-17(22)19-8-4-9-20-10-12-21(13-11-20)15-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2,(H,19,22).
What are the key properties of 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate?
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate has a molecular weight of 339.87 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 18430905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).