methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate

C14H19ClN2O3 — CID 60970548

IUPACmethyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Nc1ccc(C)c(Cl)c1)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-9(2)17(8-13(18)20-4)14(19)16-11-6-5-10(3)12(15)7-11/h5-7,9H,8H2,1-4H3,(H,16,19)
InChIKeyYJBZDHCQFYUNKJ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate

methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate (PubChem CID 60970548) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
PubChem CID60970548
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Nc1ccc(C)c(Cl)c1)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-9(2)17(8-13(18)20-4)14(19)16-11-6-5-10(3)12(15)7-11/h5-7,9H,8H2,1-4H3,(H,16,19)
InChIKeyYJBZDHCQFYUNKJ-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
CID 95776861
3-(3-chloro-4-methylphenyl)-1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
CID 95776864
1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
CID 76911557
methyl 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-propylamino]acetate
CID 61035161
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 115378571
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
ethyl 2-[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]acetate
CID 61021199
methyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013625
2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate (CID 60970548) is methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate is COC(=O)CN(C(=O)Nc1ccc(C)c(Cl)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate?
The InChIKey is YJBZDHCQFYUNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)17(8-13(18)20-4)14(19)16-11-6-5-10(3)12(15)7-11/h5-7,9H,8H2,1-4H3,(H,16,19).
What are the key properties of methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate?
methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate has a molecular weight of 298.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 60970548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).