2-(4-methoxyanilino)-N'-methylbutanediamide

C12H17N3O3 — CID 66429484

IUPAC2-(4-methoxyanilino)-N'-methylbutanediamide
SMILESCNC(=O)CC(Nc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-14-11(16)7-10(12(13)17)15-8-3-5-9(18-2)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyQHRWSLXDYKOBHF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.10
Rot. Bonds6

About 2-(4-methoxyanilino)-N'-methylbutanediamide

2-(4-methoxyanilino)-N'-methylbutanediamide (PubChem CID 66429484) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N'-methylbutanediamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N'-methylbutanediamide
PubChem CID66429484
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(4-methoxyanilino)-N'-methylbutanediamide
SMILESCNC(=O)CC(Nc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-14-11(16)7-10(12(13)17)15-8-3-5-9(18-2)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyQHRWSLXDYKOBHF-UHFFFAOYSA-N
XLogP0.10
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyanilino)butanamide
CID 61005469
4-methoxy-2-(4-methoxyanilino)-4-methylpentanamide
CID 106675870
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one
CID 101204595
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
2-(3-methoxyanilino)-N',N'-dimethylbutanediamide
CID 66430043
2-(4-methylanilino)butanediamide
CID 66427556
N'-cyclopropyl-2-(3-methoxyanilino)butanediamide
CID 66429794
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-(2-bromoanilino)-N'-methylbutanediamide
CID 66426720

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-N'-methylbutanediamide?
The IUPAC name of 2-(4-methoxyanilino)-N'-methylbutanediamide (CID 66429484) is 2-(4-methoxyanilino)-N'-methylbutanediamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N'-methylbutanediamide?
The canonical SMILES for 2-(4-methoxyanilino)-N'-methylbutanediamide is CNC(=O)CC(Nc1ccc(OC)cc1)C(N)=O.
What is the InChIKey of 2-(4-methoxyanilino)-N'-methylbutanediamide?
The InChIKey is QHRWSLXDYKOBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-11(16)7-10(12(13)17)15-8-3-5-9(18-2)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 2-(4-methoxyanilino)-N'-methylbutanediamide?
2-(4-methoxyanilino)-N'-methylbutanediamide has a molecular weight of 251.29 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N'-methylbutanediamide is sourced from PubChem (CID 66429484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).