1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea

C17H25N3O4 — CID 94030528

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCOc1cccc(CN(C)C(=O)N[C@@H]2CCCCNC2=O)c1OC
InChIInChI=1S/C17H25N3O4/c1-20(11-12-7-6-9-14(23-2)15(12)24-3)17(22)19-13-8-4-5-10-18-16(13)21/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyATVPIJDTRATRFS-CYBMUJFWSA-N
MW335.40 g/mol
LogP1.51
Rot. Bonds5

About 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea

1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea (PubChem CID 94030528) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
PubChem CID94030528
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCOc1cccc(CN(C)C(=O)N[C@@H]2CCCCNC2=O)c1OC
InChIInChI=1S/C17H25N3O4/c1-20(11-12-7-6-9-14(23-2)15(12)24-3)17(22)19-13-8-4-5-10-18-16(13)21/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyATVPIJDTRATRFS-CYBMUJFWSA-N
XLogP1.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-1-[(2,3-dimethoxyphenyl)methyl]-3-[(3R)-2-oxopiperidin-3-yl]urea
CID 125447458
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 71935595
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030634
1-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[(2-piperidin-1-ylphenyl)methyl]urea
CID 166243112
2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94819772
2-(N-methyl-2-phenoxyanilino)-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 96998148
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058373
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
3-[(2-fluoro-3-methoxyphenyl)methylamino]piperidin-2-one
CID 104791742
1-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 60937332
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea (CID 94030528) is 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea is COc1cccc(CN(C)C(=O)N[C@@H]2CCCCNC2=O)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
The InChIKey is ATVPIJDTRATRFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-20(11-12-7-6-9-14(23-2)15(12)24-3)17(22)19-13-8-4-5-10-18-16(13)21/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21)(H,19,22)/t13-/m1/s1.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea has a molecular weight of 335.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94030528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).