N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide

C15H22N2O2 — CID 108941756

IUPACN'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide
SMILESCCC(C)NC(=O)CC(=O)NCc1cccc(C)c1
InChIInChI=1S/C15H22N2O2/c1-4-12(3)17-15(19)9-14(18)16-10-13-7-5-6-11(2)8-13/h5-8,12H,4,9-10H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyADRPTBOWHOQISO-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.92
Rot. Bonds6

About N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide

N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide (PubChem CID 108941756) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide
PubChem CID108941756
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide
SMILESCCC(C)NC(=O)CC(=O)NCc1cccc(C)c1
InChIInChI=1S/C15H22N2O2/c1-4-12(3)17-15(19)9-14(18)16-10-13-7-5-6-11(2)8-13/h5-8,12H,4,9-10H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyADRPTBOWHOQISO-UHFFFAOYSA-N
XLogP1.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-butan-2-yl-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108971384
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
N'-(3,5-dimethylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945602
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659
N-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 34675021
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
N-benzyl-2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60971680
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide?
The IUPAC name of N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide (CID 108941756) is N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide.
What is the SMILES notation for N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide?
The canonical SMILES for N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide is CCC(C)NC(=O)CC(=O)NCc1cccc(C)c1.
What is the InChIKey of N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide?
The InChIKey is ADRPTBOWHOQISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-12(3)17-15(19)9-14(18)16-10-13-7-5-6-11(2)8-13/h5-8,12H,4,9-10H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide?
N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide has a molecular weight of 262.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[(3-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 108941756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).