1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone

C22H37N3O4 — CID 45242539

IUPAC1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCN(CC)CC(O)COc1ccc(CN2CCCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C22H37N3O4/c1-5-23(6-2)16-20(27)17-29-21-9-8-19(14-22(21)28-4)15-24-10-7-11-25(13-12-24)18(3)26/h8-9,14,20,27H,5-7,10-13,15-17H2,1-4H3
InChIKeyGEQLGRQVARDPMM-UHFFFAOYSA-N
MW407.56 g/mol
LogP1.83
Rot. Bonds10

About 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 45242539) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID45242539
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCN(CC)CC(O)COc1ccc(CN2CCCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C22H37N3O4/c1-5-23(6-2)16-20(27)17-29-21-9-8-19(14-22(21)28-4)15-24-10-7-11-25(13-12-24)18(3)26/h8-9,14,20,27H,5-7,10-13,15-17H2,1-4H3
InChIKeyGEQLGRQVARDPMM-UHFFFAOYSA-N
XLogP1.83
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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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
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-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45240353
(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 42376551
1-(diethylamino)-3-[2-methoxy-5-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenoxy]propan-2-ol
CID 72877531
1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 97274913
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 172666073

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 45242539) is 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone is CCN(CC)CC(O)COc1ccc(CN2CCCN(C(C)=O)CC2)cc1OC.
What is the InChIKey of 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GEQLGRQVARDPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-5-23(6-2)16-20(27)17-29-21-9-8-19(14-22(21)28-4)15-24-10-7-11-25(13-12-24)18(3)26/h8-9,14,20,27H,5-7,10-13,15-17H2,1-4H3.
What are the key properties of 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 407.56 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 45242539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).