1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone

C19H28N2O3 — CID 97128511

IUPAC1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
SMILESCc1ccccc1N1CCCN(C(=O)COC[C@H]2CCCO2)CC1
InChIInChI=1S/C19H28N2O3/c1-16-6-2-3-8-18(16)20-9-5-10-21(12-11-20)19(22)15-23-14-17-7-4-13-24-17/h2-3,6,8,17H,4-5,7,9-15H2,1H3/t17-/m1/s1
InChIKeyLECSPPISPKCQCR-QGZVFWFLSA-N
MW332.44 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone

1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone (PubChem CID 97128511) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
PubChem CID97128511
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
SMILESCc1ccccc1N1CCCN(C(=O)COC[C@H]2CCCO2)CC1
InChIInChI=1S/C19H28N2O3/c1-16-6-2-3-8-18(16)20-9-5-10-21(12-11-20)19(22)15-23-14-17-7-4-13-24-17/h2-3,6,8,17H,4-5,7,9-15H2,1H3/t17-/m1/s1
InChIKeyLECSPPISPKCQCR-QGZVFWFLSA-N
XLogP2.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(oxolan-2-ylmethoxy)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 136531026
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 94115032
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95882648
1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 97147496
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
2-(oxolan-2-ylmethoxy)-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 70718982
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 99971048
1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
CID 91797351
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 96573319
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-(oxolan-2-yl)acetamide
CID 113097478
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124754048

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone (CID 97128511) is 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone is Cc1ccccc1N1CCCN(C(=O)COC[C@H]2CCCO2)CC1.
What is the InChIKey of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone?
The InChIKey is LECSPPISPKCQCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-16-6-2-3-8-18(16)20-9-5-10-21(12-11-20)19(22)15-23-14-17-7-4-13-24-17/h2-3,6,8,17H,4-5,7,9-15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone?
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone has a molecular weight of 332.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone is sourced from PubChem (CID 97128511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).