benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate

C22H26N2O2 — CID 169472409

IUPACbenzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cccc(CN2CCCC2)c1)OCc1ccccc1
InChIInChI=1S/C22H26N2O2/c25-22(26-18-20-8-2-1-3-9-20)23-13-7-12-19-10-6-11-21(16-19)17-24-14-4-5-15-24/h1-3,6-12,16H,4-5,13-15,17-18H2,(H,23,25)
InChIKeyQQUJPFCFFQLYDI-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.22
Rot. Bonds7

About benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate

benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169472409) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169472409
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namebenzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cccc(CN2CCCC2)c1)OCc1ccccc1
InChIInChI=1S/C22H26N2O2/c25-22(26-18-20-8-2-1-3-9-20)23-13-7-12-19-10-6-11-21(16-19)17-24-14-4-5-15-24/h1-3,6-12,16H,4-5,13-15,17-18H2,(H,23,25)
InChIKeyQQUJPFCFFQLYDI-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enyl]carbamate
CID 169472385
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-(2-pyrrolidin-1-ylphenyl)prop-2-enyl]carbamate
CID 169472848
benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
CID 169472113
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
CID 169472440
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate (CID 169472409) is benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1cccc(CN2CCCC2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is QQUJPFCFFQLYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22(26-18-20-8-2-1-3-9-20)23-13-7-12-19-10-6-11-21(16-19)17-24-14-4-5-15-24/h1-3,6-12,16H,4-5,13-15,17-18H2,(H,23,25).
What are the key properties of benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).