5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride

C19H23Cl2N3O3 — CID 154914912

IUPAC5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride
SMILESCCNC(=O)c1cc(NC(=O)[C@@H](N)Cc2ccc(OC)cc2)ccc1Cl.Cl
InChIInChI=1S/C19H22ClN3O3.ClH/c1-3-22-18(24)15-11-13(6-9-16(15)20)23-19(25)17(21)10-12-4-7-14(26-2)8-5-12;/h4-9,11,17H,3,10,21H2,1-2H3,(H,22,24)(H,23,25);1H/t17-;/m0./s1
InChIKeyJANREGMZTTWOMI-LMOVPXPDSA-N
MW412.32 g/mol
LogP3.03
Rot. Bonds7

About 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride

5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride (PubChem CID 154914912) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride
PubChem CID154914912
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride
SMILESCCNC(=O)c1cc(NC(=O)[C@@H](N)Cc2ccc(OC)cc2)ccc1Cl.Cl
InChIInChI=1S/C19H22ClN3O3.ClH/c1-3-22-18(24)15-11-13(6-9-16(15)20)23-19(25)17(21)10-12-4-7-14(26-2)8-5-12;/h4-9,11,17H,3,10,21H2,1-2H3,(H,22,24)(H,23,25);1H/t17-;/m0./s1
InChIKeyJANREGMZTTWOMI-LMOVPXPDSA-N
XLogP3.03
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247
5-[(1-aminocyclopentanecarbonyl)amino]-2-chloro-N-ethylbenzamide
CID 131910931
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
CID 119283382
2-chloro-N-ethyl-5-[2-(2-oxochromen-7-yl)oxypropanoylamino]benzamide
CID 171915892
2-amino-N-(4-chloro-3-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76887225
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131950206
2-amino-N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-3-methoxypropanamide
CID 81083287
5-(2-aminohexanoylamino)-2-chloro-N-methylbenzamide
CID 60928001
2-amino-N-[4-[(cyclohexylamino)methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 69229388
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride?
The IUPAC name of 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride (CID 154914912) is 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride.
What is the SMILES notation for 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride?
The canonical SMILES for 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride is CCNC(=O)c1cc(NC(=O)[C@@H](N)Cc2ccc(OC)cc2)ccc1Cl.Cl.
What is the InChIKey of 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride?
The InChIKey is JANREGMZTTWOMI-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H22ClN3O3.ClH/c1-3-22-18(24)15-11-13(6-9-16(15)20)23-19(25)17(21)10-12-4-7-14(26-2)8-5-12;/h4-9,11,17H,3,10,21H2,1-2H3,(H,22,24)(H,23,25);1H/t17-;/m0./s1.
What are the key properties of 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride?
5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride has a molecular weight of 412.32 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride is sourced from PubChem (CID 154914912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).