3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride

C16H25ClN2O3 — CID 119911846

IUPAC3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCc1cccc(C(C)C)c1NC(=O)CN(C)CCC(=O)O.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-11(2)13-7-5-6-12(3)16(13)17-14(19)10-18(4)9-8-15(20)21;/h5-7,11H,8-10H2,1-4H3,(H,17,19)(H,20,21);1H
InChIKeyZUUBJTYUESCWGQ-UHFFFAOYSA-N
MW328.84 g/mol
LogP2.89
Rot. Bonds7

About 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 119911846) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
PubChem CID119911846
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCc1cccc(C(C)C)c1NC(=O)CN(C)CCC(=O)O.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-11(2)13-7-5-6-12(3)16(13)17-14(19)10-18(4)9-8-15(20)21;/h5-7,11H,8-10H2,1-4H3,(H,17,19)(H,20,21);1H
InChIKeyZUUBJTYUESCWGQ-UHFFFAOYSA-N
XLogP2.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 60516691
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947
2-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913236
2-[methyl-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]amino]acetic acid
CID 43135784
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9252437
N-[2,6-di(propan-2-yl)phenyl]-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111488372
2-[methyl(methylsulfonyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 30464682
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9024007
2-[bis(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 33483586
2-[2-(dimethylamino)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2112763
3-[[2-(2,6-diethylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911645

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 119911846) is 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride is Cc1cccc(C(C)C)c1NC(=O)CN(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The InChIKey is ZUUBJTYUESCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-11(2)13-7-5-6-12(3)16(13)17-14(19)10-18(4)9-8-15(20)21;/h5-7,11H,8-10H2,1-4H3,(H,17,19)(H,20,21);1H.
What are the key properties of 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).