1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one

C20H33N3O4 — CID 97274913

IUPAC1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
SMILESCCN(CC)C[C@H](O)COc1cc(CN2CCNC(=O)CC2)ccc1OC
InChIInChI=1S/C20H33N3O4/c1-4-22(5-2)14-17(24)15-27-19-12-16(6-7-18(19)26-3)13-23-10-8-20(25)21-9-11-23/h6-7,12,17,24H,4-5,8-11,13-15H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyYEVLINGDCGETIX-KRWDZBQOSA-N
MW379.50 g/mol
LogP1.10
Rot. Bonds10

About 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one

1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one (PubChem CID 97274913) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
PubChem CID97274913
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
SMILESCCN(CC)C[C@H](O)COc1cc(CN2CCNC(=O)CC2)ccc1OC
InChIInChI=1S/C20H33N3O4/c1-4-22(5-2)14-17(24)15-27-19-12-16(6-7-18(19)26-3)13-23-10-8-20(25)21-9-11-23/h6-7,12,17,24H,4-5,8-11,13-15H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyYEVLINGDCGETIX-KRWDZBQOSA-N
XLogP1.10
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]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

4-[[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 72874731
4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 97274818
(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 42376551
1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45240353
4-[[3-[(2R)-2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97268549
1-(diethylamino)-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 45242296
1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72916690
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
1-(diethylamino)-3-[2-methoxy-5-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenoxy]propan-2-ol
CID 72877531
1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 45242539
1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
4-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97278766

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one (CID 97274913) is 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one is CCN(CC)C[C@H](O)COc1cc(CN2CCNC(=O)CC2)ccc1OC.
What is the InChIKey of 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is YEVLINGDCGETIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-4-22(5-2)14-17(24)15-27-19-12-16(6-7-18(19)26-3)13-23-10-8-20(25)21-9-11-23/h6-7,12,17,24H,4-5,8-11,13-15H2,1-3H3,(H,21,25)/t17-/m0/s1.
What are the key properties of 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one?
1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 379.50 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 97274913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).