N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

C25H32N2O4 — CID 97349516

IUPACN-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)cc(OC)c1OC
InChIInChI=1S/C25H32N2O4/c1-4-8-18-13-21(14-23(30-2)24(18)31-3)25(29)26-15-19-9-5-6-10-20(19)16-27-12-7-11-22(27)17-28/h4-6,9-10,13-14,22,28H,1,7-8,11-12,15-17H2,2-3H3,(H,26,29)/t22-/m0/s1
InChIKeyZPDILVIUFWPTFJ-QFIPXVFZSA-N
MW424.54 g/mol
LogP3.32
Rot. Bonds10

About N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (PubChem CID 97349516) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
PubChem CID97349516
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)cc(OC)c1OC
InChIInChI=1S/C25H32N2O4/c1-4-8-18-13-21(14-23(30-2)24(18)31-3)25(29)26-15-19-9-5-6-10-20(19)16-27-12-7-11-22(27)17-28/h4-6,9-10,13-14,22,28H,1,7-8,11-12,15-17H2,2-3H3,(H,26,29)/t22-/m0/s1
InChIKeyZPDILVIUFWPTFJ-QFIPXVFZSA-N
XLogP3.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The IUPAC name of N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (CID 97349516) is N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.
What is the SMILES notation for N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The canonical SMILES for N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)cc(OC)c1OC.
What is the InChIKey of N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The InChIKey is ZPDILVIUFWPTFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-8-18-13-21(14-23(30-2)24(18)31-3)25(29)26-15-19-9-5-6-10-20(19)16-27-12-7-11-22(27)17-28/h4-6,9-10,13-14,22,28H,1,7-8,11-12,15-17H2,2-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide has a molecular weight of 424.54 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is sourced from PubChem (CID 97349516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).