1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

C23H37N3O4 — CID 42862328

IUPAC1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCCC(O)CN1CCOC(CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1
InChIInChI=1S/C23H37N3O4/c1-3-20(27)16-25-13-14-30-22(18-25)17-24-9-4-10-26(12-11-24)23(28)15-19-5-7-21(29-2)8-6-19/h5-8,20,22,27H,3-4,9-18H2,1-2H3
InChIKeyVPMDLZUVWCARKQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP1.24
Rot. Bonds8

About 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 42862328) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID42862328
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCCC(O)CN1CCOC(CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1
InChIInChI=1S/C23H37N3O4/c1-3-20(27)16-25-13-14-30-22(18-25)17-24-9-4-10-26(12-11-24)23(28)15-19-5-7-21(29-2)8-6-19/h5-8,20,22,27H,3-4,9-18H2,1-2H3
InChIKeyVPMDLZUVWCARKQ-UHFFFAOYSA-N
XLogP1.24
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902
1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42861895
[4-[[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]morpholin-2-yl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42862313
2-(4-methoxyphenyl)-1-[4-[2-[(2S)-oxolan-2-yl]ethyl]piperazin-1-yl]ethanone
CID 99858408
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
1-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 71783108
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
N-[[(2S)-4-[(2R)-2-hydroxybutyl]morpholin-2-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 92989417
(2,6-dimethoxyphenyl)-[4-[[(2R)-4-[(2S)-2-hydroxypropyl]morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 92989583
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134706431
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (CID 42862328) is 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is CCC(O)CN1CCOC(CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1.
What is the InChIKey of 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is VPMDLZUVWCARKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-3-20(27)16-25-13-14-30-22(18-25)17-24-9-4-10-26(12-11-24)23(28)15-19-5-7-21(29-2)8-6-19/h5-8,20,22,27H,3-4,9-18H2,1-2H3.
What are the key properties of 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 419.57 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 42862328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).