(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C25H33N3O3 — CID 9142893

IUPAC(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C25H33N3O3/c1-19(2)24(27-23(29)18-31-22-12-4-3-5-13-22)25(30)26-16-20-10-6-7-11-21(20)17-28-14-8-9-15-28/h3-7,10-13,19,24H,8-9,14-18H2,1-2H3,(H,26,30)(H,27,29)/t24-/m0/s1
InChIKeyJRAXIOQNDOGMIT-DEOSSOPVSA-N
MW423.56 g/mol
LogP3.12
Rot. Bonds10

About (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 9142893) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID9142893
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C25H33N3O3/c1-19(2)24(27-23(29)18-31-22-12-4-3-5-13-22)25(30)26-16-20-10-6-7-11-21(20)17-28-14-8-9-15-28/h3-7,10-13,19,24H,8-9,14-18H2,1-2H3,(H,26,30)(H,27,29)/t24-/m0/s1
InChIKeyJRAXIOQNDOGMIT-DEOSSOPVSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

2-(4-methoxyphenoxy)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969090
2-phenoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51237843
3-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 86990783
N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 56523145
2-(3,5-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9142680
2-(4-cyanophenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9142712
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 30664714
3-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 42934862
(2S)-N-[(2-chlorophenyl)methyl]-2-[(2-phenoxyacetyl)amino]propanamide
CID 2450720
2-(4-nitrophenoxy)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 41437994
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 9142893) is (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is JRAXIOQNDOGMIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19(2)24(27-23(29)18-31-22-12-4-3-5-13-22)25(30)26-16-20-10-6-7-11-21(20)17-28-14-8-9-15-28/h3-7,10-13,19,24H,8-9,14-18H2,1-2H3,(H,26,30)(H,27,29)/t24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 423.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 9142893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).