ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate

C17H26N2O3 — CID 5040472

IUPACethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)Nc1c(C)cccc1C)C(C)C
InChIInChI=1S/C17H26N2O3/c1-6-22-15(20)10-11-19(12(2)3)17(21)18-16-13(4)8-7-9-14(16)5/h7-9,12H,6,10-11H2,1-5H3,(H,18,21)
InChIKeyQFRQUMVMJHDLSY-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.50
Rot. Bonds6

About ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate

ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate (PubChem CID 5040472) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate
PubChem CID5040472
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nameethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)Nc1c(C)cccc1C)C(C)C
InChIInChI=1S/C17H26N2O3/c1-6-22-15(20)10-11-19(12(2)3)17(21)18-16-13(4)8-7-9-14(16)5/h7-9,12H,6,10-11H2,1-5H3,(H,18,21)
InChIKeyQFRQUMVMJHDLSY-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
CID 126809619
ethyl 3-[methyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]propanoate
CID 75510496
ethyl 3-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]propanoate
CID 42697968
ethyl 3-[methyl-[2-(2-methylanilino)-2-oxoethyl]amino]propanoate
CID 62012599
2-[(2-chloro-6-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 66251389
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 60704458
ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
CID 15696583
(2S)-2-(diethylamino)-N-(2,6-dimethylphenyl)propanamide
CID 7044016
3-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61181189
3-(2,6-dimethylphenyl)-1-phenyl-1-propan-2-ylurea
CID 142476554
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 40760037
ethyl 2-[[2-(2-methylphenyl)acetyl]-propan-2-ylamino]acetate
CID 61021189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate (CID 5040472) is ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)Nc1c(C)cccc1C)C(C)C.
What is the InChIKey of ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate?
The InChIKey is QFRQUMVMJHDLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-6-22-15(20)10-11-19(12(2)3)17(21)18-16-13(4)8-7-9-14(16)5/h7-9,12H,6,10-11H2,1-5H3,(H,18,21).
What are the key properties of ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate?
ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate has a molecular weight of 306.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]propanoate is sourced from PubChem (CID 5040472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).