[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

C18H17ClN2O4 — CID 55338943

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4/c1-11(16(22)13-6-8-15(19)9-7-13)25-17(23)14-4-2-12(3-5-14)10-21-18(20)24/h2-9,11H,10H2,1H3,(H3,20,21,24)
InChIKeyUGMPPYFRQREKHL-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.94
Rot. Bonds6

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 55338943) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID55338943
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4/c1-11(16(22)13-6-8-15(19)9-7-13)25-17(23)14-4-2-12(3-5-14)10-21-18(20)24/h2-9,11H,10H2,1H3,(H3,20,21,24)
InChIKeyUGMPPYFRQREKHL-UHFFFAOYSA-N
XLogP2.94
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
CID 2410384
2-(4-methylphenyl)-2-oxo-1-phenylethyl N-(4-chlorobenzoyl)glycinate
CID 2926382
4-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315590
4-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315752
2-[(4-Chlorobenzyl)amino]-2-oxoethyl 3-methylbenzoate
CID 2128159
[2-(Benzylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2334435
4-chlorobenzyl N-(4-methylbenzoyl)glycylglycinate
CID 5010398
[2-(Benzylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2503788
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2437519
methyl p-[N-(R)-2-(o-chlorophenyl)-2-methoxyethylcarbamoyl]benzoate
CID 99592855
N-[[4-(4-chlorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]-4-methylbenzamide
CID 172467773
3-(4-Chlorobenzamido)propyl 4-chlorobenzoate
CID 1896851

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (CID 55338943) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is CC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is UGMPPYFRQREKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11(16(22)13-6-8-15(19)9-7-13)25-17(23)14-4-2-12(3-5-14)10-21-18(20)24/h2-9,11H,10H2,1H3,(H3,20,21,24).
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 360.80 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 55338943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).