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

C27H29N3O4 — CID 18574675

IUPACbenzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C27H29N3O4/c31-27(32-19-21-7-3-1-4-8-21)28-18-24(22-11-12-25-26(17-22)34-20-33-25)30-15-13-29(14-16-30)23-9-5-2-6-10-23/h1-12,17,24H,13-16,18-20H2,(H,28,31)
InChIKeyMIRJHQYNJRROIZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.20
Rot. Bonds7

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

benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate (PubChem CID 18574675) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
PubChem CID18574675
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namebenzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESO=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C27H29N3O4/c31-27(32-19-21-7-3-1-4-8-21)28-18-24(22-11-12-25-26(17-22)34-20-33-25)30-15-13-29(14-16-30)23-9-5-2-6-10-23/h1-12,17,24H,13-16,18-20H2,(H,28,31)
InChIKeyMIRJHQYNJRROIZ-UHFFFAOYSA-N
XLogP4.20
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
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-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
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-morpholin-4-ylethyl]-N-(3-phenylpropyl)oxamide
CID 27558089
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27443368
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate (CID 18574675) is benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate is O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is MIRJHQYNJRROIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-27(32-19-21-7-3-1-4-8-21)28-18-24(22-11-12-25-26(17-22)34-20-33-25)30-15-13-29(14-16-30)23-9-5-2-6-10-23/h1-12,17,24H,13-16,18-20H2,(H,28,31).
What are the key properties of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 18574675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).