(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

C13H19ClN3O2+ — CID 9251049

IUPAC(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+](C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)/p+1/t9-/m1/s1
InChIKeyNBBBDZWBIPPJNS-SECBINFHSA-O
MW284.77 g/mol
LogP0.20
Rot. Bonds4

About (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9251049) has the molecular formula C13H19ClN3O2+ and a molecular weight of 284.77 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
PubChem CID9251049
Molecular FormulaC13H19ClN3O2+
Molecular Weight284.77 g/mol
Exact Mass284.12
IUPAC Name(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+](C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)/p+1/t9-/m1/s1
InChIKeyNBBBDZWBIPPJNS-SECBINFHSA-O
XLogP0.20
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9039859
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251362
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8789047
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8516079
(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 9307503
(2R)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 9307505
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
[2-(3-chloroanilino)-2-oxoethyl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251257
(3-chlorophenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9251263
[3-[(3-chlorophenyl)methyl]phenyl]methyl-dimethylazanium
CID 6947758
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (CID 9251049) is (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is CNC(=O)NC(=O)[C@@H](C)[NH+](C)Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is NBBBDZWBIPPJNS-SECBINFHSA-O. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)/p+1/t9-/m1/s1.
What are the key properties of (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 284.77 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9251049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).