benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate

C25H35N3O4 — CID 174927688

IUPACbenzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N2CCNCC2)cc1.O=COCc1ccccc1
InChIInChI=1S/C17H27N3O2.C8H8O2/c1-17(2,3)22-16(21)19-9-8-14-4-6-15(7-5-14)20-12-10-18-11-13-20;9-7-10-6-8-4-2-1-3-5-8/h4-7,18H,8-13H2,1-3H3,(H,19,21);1-5,7H,6H2
InChIKeyPXZRICQZRXYQME-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.52
Rot. Bonds7

About benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate

benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate (PubChem CID 174927688) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
PubChem CID174927688
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Namebenzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N2CCNCC2)cc1.O=COCc1ccccc1
InChIInChI=1S/C17H27N3O2.C8H8O2/c1-17(2,3)22-16(21)19-9-8-14-4-6-15(7-5-14)20-12-10-18-11-13-20;9-7-10-6-8-4-2-1-3-5-8/h4-7,18H,8-13H2,1-3H3,(H,19,21);1-5,7H,6H2
InChIKeyPXZRICQZRXYQME-UHFFFAOYSA-N
XLogP3.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 130303205
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591
tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate
CID 165398915
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994

Frequently Asked Questions

What is the IUPAC name of benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate?
The IUPAC name of benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate (CID 174927688) is benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate?
The canonical SMILES for benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N2CCNCC2)cc1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate?
The InChIKey is PXZRICQZRXYQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C8H8O2/c1-17(2,3)22-16(21)19-9-8-14-4-6-15(7-5-14)20-12-10-18-11-13-20;9-7-10-6-8-4-2-1-3-5-8/h4-7,18H,8-13H2,1-3H3,(H,19,21);1-5,7H,6H2.
What are the key properties of benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate?
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 174927688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).