phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate

C26H27N3O4 — CID 18574673

IUPACphenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)Oc1ccccc1
InChIInChI=1S/C26H27N3O4/c30-26(33-22-9-5-2-6-10-22)27-18-23(20-11-12-24-25(17-20)32-19-31-24)29-15-13-28(14-16-29)21-7-3-1-4-8-21/h1-12,17,23H,13-16,18-19H2,(H,27,30)
InChIKeyYFOSQZNFNWEPGQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.07
Rot. Bonds6

About phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate

phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate (PubChem CID 18574673) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
PubChem CID18574673
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namephenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)Oc1ccccc1
InChIInChI=1S/C26H27N3O4/c30-26(33-22-9-5-2-6-10-22)27-18-23(20-11-12-24-25(17-20)32-19-31-24)29-15-13-28(14-16-29)21-7-3-1-4-8-21/h1-12,17,23H,13-16,18-19H2,(H,27,30)
InChIKeyYFOSQZNFNWEPGQ-UHFFFAOYSA-N
XLogP4.07
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574675
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27443368
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
CID 29095512

Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate (CID 18574673) is phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate is O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)Oc1ccccc1.
What is the InChIKey of phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is YFOSQZNFNWEPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-26(33-22-9-5-2-6-10-22)27-18-23(20-11-12-24-25(17-20)32-19-31-24)29-15-13-28(14-16-29)21-7-3-1-4-8-21/h1-12,17,23H,13-16,18-19H2,(H,27,30).
What are the key properties of phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 18574673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).