N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide

C16H20N2O3 — CID 134349743

IUPACN-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide
SMILESCc1cccc(N(C=O)C(C)C(=O)C(=O)NCC2CC2)c1
InChIInChI=1S/C16H20N2O3/c1-11-4-3-5-14(8-11)18(10-19)12(2)15(20)16(21)17-9-13-6-7-13/h3-5,8,10,12-13H,6-7,9H2,1-2H3,(H,17,21)
InChIKeyLMHRBXXHPANFGR-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.44
Rot. Bonds7

About N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide

N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide (PubChem CID 134349743) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide
PubChem CID134349743
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide
SMILESCc1cccc(N(C=O)C(C)C(=O)C(=O)NCC2CC2)c1
InChIInChI=1S/C16H20N2O3/c1-11-4-3-5-14(8-11)18(10-19)12(2)15(20)16(21)17-9-13-6-7-13/h3-5,8,10,12-13H,6-7,9H2,1-2H3,(H,17,21)
InChIKeyLMHRBXXHPANFGR-UHFFFAOYSA-N
XLogP1.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide
CID 175329654
3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-hydroxybutanamide
CID 174969455
N-(cyclopropylmethyl)-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 61077282
2-(cyclopropylmethylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81361527
N-[(4-bromocyclohexyl)methyl]-3-methylbenzamide
CID 106134528
N-(cyclopentylmethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 62554220
2-(cyclopropylmethylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60915187
(3-methylphenyl) N-(cyclopentylmethyl)carbamate
CID 141077229
3-cyclopropyl-1-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 54531853
N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid
CID 175818543
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
4-N-ethyl-4-N-(3-methylphenyl)-1-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144641

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide?
The IUPAC name of N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide (CID 134349743) is N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide is Cc1cccc(N(C=O)C(C)C(=O)C(=O)NCC2CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide?
The InChIKey is LMHRBXXHPANFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-4-3-5-14(8-11)18(10-19)12(2)15(20)16(21)17-9-13-6-7-13/h3-5,8,10,12-13H,6-7,9H2,1-2H3,(H,17,21).
What are the key properties of N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide?
N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide has a molecular weight of 288.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(N-formyl-3-methylanilino)-2-oxobutanamide is sourced from PubChem (CID 134349743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).