(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one

C17H24N2O2 — CID 95195109

IUPAC(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
SMILESC=CCc1cc(CN2CCC(=O)NC[C@@H]2C)ccc1OC
InChIInChI=1S/C17H24N2O2/c1-4-5-15-10-14(6-7-16(15)21-3)12-19-9-8-17(20)18-11-13(19)2/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3,(H,18,20)/t13-/m0/s1
InChIKeyHJFREICFHZQFTI-ZDUSSCGKSA-N
MW288.39 g/mol
LogP2.13
Rot. Bonds5

About (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one

(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 95195109) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
PubChem CID95195109
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
SMILESC=CCc1cc(CN2CCC(=O)NC[C@@H]2C)ccc1OC
InChIInChI=1S/C17H24N2O2/c1-4-5-15-10-14(6-7-16(15)21-3)12-19-9-8-17(20)18-11-13(19)2/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3,(H,18,20)/t13-/m0/s1
InChIKeyHJFREICFHZQFTI-ZDUSSCGKSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methylpiperazine
CID 126435859
(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one
CID 99959962
(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
CID 95128023
1-methoxy-4-(methoxymethyl)-2-prop-2-enylbenzene
CID 59727862
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
[2-methoxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341173
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,3-dimethylpiperazin-2-one
CID 50983752
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 56873635
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-5-(2-methylpropyl)piperazine
CID 64841869

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one (CID 95195109) is (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one is C=CCc1cc(CN2CCC(=O)NC[C@@H]2C)ccc1OC.
What is the InChIKey of (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is HJFREICFHZQFTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-15-10-14(6-7-16(15)21-3)12-19-9-8-17(20)18-11-13(19)2/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one?
(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 288.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95195109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).