(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide

C18H27N3O3 — CID 124969966

IUPAC(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cc(C)ccc2OC)C1
InChIInChI=1S/C18H27N3O3/c1-13-5-6-16(24-4)14(9-13)10-17(22)21-8-7-20(3)11-15(12-21)18(23)19-2/h5-6,9,15H,7-8,10-12H2,1-4H3,(H,19,23)/t15-/m0/s1
InChIKeyJMMPMCFPYHJPFR-HNNXBMFYSA-N
MW333.43 g/mol
LogP0.68
Rot. Bonds4

About (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide

(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide (PubChem CID 124969966) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
PubChem CID124969966
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cc(C)ccc2OC)C1
InChIInChI=1S/C18H27N3O3/c1-13-5-6-16(24-4)14(9-13)10-17(22)21-8-7-20(3)11-15(12-21)18(23)19-2/h5-6,9,15H,7-8,10-12H2,1-4H3,(H,19,23)/t15-/m0/s1
InChIKeyJMMPMCFPYHJPFR-HNNXBMFYSA-N
XLogP0.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
2-(2-methoxy-5-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110803118
N-cyclopentyl-4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110812906
4-[2-(2-methoxyphenyl)acetyl]-N,1-dimethylpiperazine-2-carboxamide
CID 110086218
1-[4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802590
4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 110812902
(2R)-4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946882
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95736155

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide (CID 124969966) is (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cc(C)ccc2OC)C1.
What is the InChIKey of (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The InChIKey is JMMPMCFPYHJPFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-5-6-16(24-4)14(9-13)10-17(22)21-8-7-20(3)11-15(12-21)18(23)19-2/h5-6,9,15H,7-8,10-12H2,1-4H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124969966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).