N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide

C21H22N2O3 — CID 166420523

IUPACN-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2cc(OCc3ccccc3)ccc2C)C1
InChIInChI=1S/C21H22N2O3/c1-3-20(24)23-12-17(13-23)21(25)22-19-11-18(10-9-15(19)2)26-14-16-7-5-4-6-8-16/h3-11,17H,1,12-14H2,2H3,(H,22,25)
InChIKeyBIRYXHAFJXFBEH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.16
Rot. Bonds6

About N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide

N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166420523) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166420523
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2cc(OCc3ccccc3)ccc2C)C1
InChIInChI=1S/C21H22N2O3/c1-3-20(24)23-12-17(13-23)21(25)22-19-11-18(10-9-15(19)2)26-14-16-7-5-4-6-8-16/h3-11,17H,1,12-14H2,2H3,(H,22,25)
InChIKeyBIRYXHAFJXFBEH-UHFFFAOYSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-3-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 46487328
2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
CID 145102124
N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370
ethane;1-(2-methoxy-4-phenylmethoxybenzoyl)-N-[2-methyl-5-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 143670700
(3S)-N-(2,5-dimethylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 51937253
(3R)-N-(3,4-dimethylphenyl)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 987488
N-(2-methyl-4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 3046011
4-[[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673483
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
N-(2,5-dimethylphenyl)-6-phenylmethoxy-1H-indole-2-carboxamide
CID 112520813
1-benzyl-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919133

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide (CID 166420523) is N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)Nc2cc(OCc3ccccc3)ccc2C)C1.
What is the InChIKey of N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is BIRYXHAFJXFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-20(24)23-12-17(13-23)21(25)22-19-11-18(10-9-15(19)2)26-14-16-7-5-4-6-8-16/h3-11,17H,1,12-14H2,2H3,(H,22,25).
What are the key properties of N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166420523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).