4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride

C14H22ClN3O2 — CID 119300417

IUPAC4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)[C@H](C)N.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-8(2)16-14(19)11-5-6-12(9(3)7-11)17-13(18)10(4)15;/h5-8,10H,15H2,1-4H3,(H,16,19)(H,17,18);1H/t10-;/m0./s1
InChIKeyCLIHMFIZYCOFHB-PPHPATTJSA-N
MW299.80 g/mol
LogP1.84
Rot. Bonds4

About 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride

4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 119300417) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride
PubChem CID119300417
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)[C@H](C)N.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-8(2)16-14(19)11-5-6-12(9(3)7-11)17-13(18)10(4)15;/h5-8,10H,15H2,1-4H3,(H,16,19)(H,17,18);1H/t10-;/m0./s1
InChIKeyCLIHMFIZYCOFHB-PPHPATTJSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-aminobutanoylamino)-3-methyl-N-propan-2-ylbenzamide
CID 119300432
1-N-(2,4-dimethylphenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043157
(2S)-2-amino-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 92930680
5-methyl-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 86821543
3-methyl-4-[(4-methylsulfonylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 136578574
3-[[(2R)-2-aminopropanoyl]amino]-N-propan-2-ylbenzamide
CID 54995638
2-amino-N-(4-ethoxy-2-methylphenyl)propanamide;hydrochloride
CID 119298449
4-[3-(2-aminophenyl)propanoylamino]-3-methyl-N-propan-2-ylbenzamide
CID 120609602
4-[[(2S)-2-aminopropanoyl]amino]-2-methyl-N-propan-2-ylbenzamide
CID 119321678
4-(2-methoxypropanoylamino)-N,3-dimethylbenzamide
CID 47307868
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
4-[(2,5-difluorobenzoyl)amino]-3-methyl-N-propan-2-ylbenzamide
CID 86821558

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride (CID 119300417) is 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride is Cc1cc(C(=O)NC(C)C)ccc1NC(=O)[C@H](C)N.Cl.
What is the InChIKey of 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride?
The InChIKey is CLIHMFIZYCOFHB-PPHPATTJSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-8(2)16-14(19)11-5-6-12(9(3)7-11)17-13(18)10(4)15;/h5-8,10H,15H2,1-4H3,(H,16,19)(H,17,18);1H/t10-;/m0./s1.
What are the key properties of 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride?
4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 119300417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).