methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate

C15H21ClN2O3 — CID 60692670

IUPACmethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)7-13(15(20)21-3)17-9-14(19)18-12-6-4-5-11(16)8-12/h4-6,8,10,13,17H,7,9H2,1-3H3,(H,18,19)
InChIKeyIIYVDARELUYSHD-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.46
Rot. Bonds7

About methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate

methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate (PubChem CID 60692670) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
PubChem CID60692670
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)7-13(15(20)21-3)17-9-14(19)18-12-6-4-5-11(16)8-12/h4-6,8,10,13,17H,7,9H2,1-3H3,(H,18,19)
InChIKeyIIYVDARELUYSHD-UHFFFAOYSA-N
XLogP2.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-(hexan-2-ylamino)acetamide
CID 62199666
2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide
CID 114416777
2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid
CID 122127861
methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate
CID 46244695
N-(3-chlorophenyl)-2-(1-cyclopropylethylamino)acetamide
CID 43401773
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
N-(3-chlorophenyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]acetamide
CID 81347088
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 9307739
N-(3-chlorophenyl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]acetamide
CID 106160874
N-(3-chlorophenyl)-2-(2-methoxyethylamino)acetamide
CID 28565603
N-[3-[[2-(3-chloroanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54809062
5-amino-N-(3-chlorophenyl)hexanamide
CID 82849187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate (CID 60692670) is methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate?
The InChIKey is IIYVDARELUYSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)7-13(15(20)21-3)17-9-14(19)18-12-6-4-5-11(16)8-12/h4-6,8,10,13,17H,7,9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate?
methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate has a molecular weight of 312.80 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 60692670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).