2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide

C17H25N3O4 — CID 94819772

IUPAC2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCOc1ccc(N(C)CC(=O)N[C@H]2CCCCNC2=O)cc1OC
InChIInChI=1S/C17H25N3O4/c1-20(12-7-8-14(23-2)15(10-12)24-3)11-16(21)19-13-6-4-5-9-18-17(13)22/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyRZFBIPWHISGQMR-ZDUSSCGKSA-N
MW335.40 g/mol
LogP0.92
Rot. Bonds6

About 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 94819772) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID94819772
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCOc1ccc(N(C)CC(=O)N[C@H]2CCCCNC2=O)cc1OC
InChIInChI=1S/C17H25N3O4/c1-20(12-7-8-14(23-2)15(10-12)24-3)11-16(21)19-13-6-4-5-9-18-17(13)22/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyRZFBIPWHISGQMR-ZDUSSCGKSA-N
XLogP0.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 71935595
2-(N-methyl-2-phenoxyanilino)-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 96998148
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
2-[methyl(methylsulfonyl)amino]-N-(2-oxoazepan-3-yl)acetamide
CID 51079705
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94084776
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386
1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030528
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94083760
6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94030524
2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 124865743
2-(2-methoxyethoxy)-N-(2-oxoazepan-3-yl)acetamide
CID 103614914

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 94819772) is 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide is COc1ccc(N(C)CC(=O)N[C@H]2CCCCNC2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is RZFBIPWHISGQMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-20(12-7-8-14(23-2)15(10-12)24-3)11-16(21)19-13-6-4-5-9-18-17(13)22/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1.
What are the key properties of 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 335.40 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 94819772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).