benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate

C20H24ClN3O2 — CID 164518045

IUPACbenzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
SMILESNCCc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C20H24ClN3O2/c21-19-14-18(7-6-17(19)8-9-22)23-10-12-24(13-11-23)20(25)26-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15,22H2
InChIKeyGPGITHDGPGXBQG-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.30
Rot. Bonds5

About benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate

benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate (PubChem CID 164518045) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
PubChem CID164518045
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Namebenzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
SMILESNCCc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C20H24ClN3O2/c21-19-14-18(7-6-17(19)8-9-22)23-10-12-24(13-11-23)20(25)26-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15,22H2
InChIKeyGPGITHDGPGXBQG-UHFFFAOYSA-N
XLogP3.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 133397558
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
CID 110414727
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate (CID 164518045) is benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate is NCCc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1Cl.
What is the InChIKey of benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is GPGITHDGPGXBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c21-19-14-18(7-6-17(19)8-9-22)23-10-12-24(13-11-23)20(25)26-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15,22H2.
What are the key properties of benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate?
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 164518045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).