2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide

C23H26N2O3 — CID 86880145

IUPAC2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
SMILESC#CCOc1cc(CNC(=O)N2CCCC2Cc2ccccc2)ccc1OC
InChIInChI=1S/C23H26N2O3/c1-3-14-28-22-16-19(11-12-21(22)27-2)17-24-23(26)25-13-7-10-20(25)15-18-8-5-4-6-9-18/h1,4-6,8-9,11-12,16,20H,7,10,13-15,17H2,2H3,(H,24,26)
InChIKeyPTLGUSXZLXFZMN-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.62
Rot. Bonds7

About 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide

2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 86880145) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID86880145
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
SMILESC#CCOc1cc(CNC(=O)N2CCCC2Cc2ccccc2)ccc1OC
InChIInChI=1S/C23H26N2O3/c1-3-14-28-22-16-19(11-12-21(22)27-2)17-24-23(26)25-13-7-10-20(25)15-18-8-5-4-6-9-18/h1,4-6,8-9,11-12,16,20H,7,10,13-15,17H2,2H3,(H,24,26)
InChIKeyPTLGUSXZLXFZMN-UHFFFAOYSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86902544
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
2-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 139001157
2-benzyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboxamide
CID 86967097
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 86952386
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86880194
(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468769
2-benzyl-N-(3,5-dimethoxyphenyl)piperidine-1-carboxamide
CID 51134992
N-[(3,4-dimethoxyphenyl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 71846159
methyl 2-benzylazepane-1-carboxylate
CID 102314657

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide (CID 86880145) is 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide is C#CCOc1cc(CNC(=O)N2CCCC2Cc2ccccc2)ccc1OC.
What is the InChIKey of 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is PTLGUSXZLXFZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-14-28-22-16-19(11-12-21(22)27-2)17-24-23(26)25-13-7-10-20(25)15-18-8-5-4-6-9-18/h1,4-6,8-9,11-12,16,20H,7,10,13-15,17H2,2H3,(H,24,26).
What are the key properties of 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide?
2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86880145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).