(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide

C13H18ClN3O2 — CID 9307503

IUPAC(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c1-8(10-5-4-6-11(14)7-10)16-9(2)12(18)17-13(19)15-3/h4-9,16H,1-3H3,(H2,15,17,18,19)/t8-,9+/m1/s1
InChIKeyPSBRABRDWIBSBM-BDAKNGLRSA-N
MW283.76 g/mol
LogP1.83
Rot. Bonds4

About (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide

(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide (PubChem CID 9307503) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
PubChem CID9307503
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c1-8(10-5-4-6-11(14)7-10)16-9(2)12(18)17-13(19)15-3/h4-9,16H,1-3H3,(H2,15,17,18,19)/t8-,9+/m1/s1
InChIKeyPSBRABRDWIBSBM-BDAKNGLRSA-N
XLogP1.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 9307505
(2R)-N-(methylcarbamoyl)-2-[[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]amino]propanamide
CID 94641410
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
(2R)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 94817705
N-butan-2-yl-2-[1-(3-chlorophenyl)ethylamino]propanamide
CID 60719366
2-[1-(3-chlorophenyl)ethylamino]-N-(2,6-difluorophenyl)propanamide
CID 46667108
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-cyclohexylpropanamide
CID 81371173
(2R)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 9306303
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 81359398
(2R)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 8599191
2-[1-(3-chlorophenyl)ethylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 112810915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide (CID 9307503) is (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)N[C@H](C)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide?
The InChIKey is PSBRABRDWIBSBM-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-8(10-5-4-6-11(14)7-10)16-9(2)12(18)17-13(19)15-3/h4-9,16H,1-3H3,(H2,15,17,18,19)/t8-,9+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide has a molecular weight of 283.76 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 9307503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).