[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate

C18H18ClN3O4 — CID 55321132

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(NC(N)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-11(12-2-6-14(19)7-3-12)21-16(23)10-26-17(24)13-4-8-15(9-5-13)22-18(20)25/h2-9,11H,10H2,1H3,(H,21,23)(H3,20,22,25)
InChIKeyJJYHZEUVTHUPQC-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.86
Rot. Bonds6

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 55321132) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID55321132
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(NC(N)=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-11(12-2-6-14(19)7-3-12)21-16(23)10-26-17(24)13-4-8-15(9-5-13)22-18(20)25/h2-9,11H,10H2,1H3,(H,21,23)(H3,20,22,25)
InChIKeyJJYHZEUVTHUPQC-UHFFFAOYSA-N
XLogP2.86
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
CID 2527364
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459434
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 9-oxofluorene-2-carboxylate
CID 55505330
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662901
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 55321132) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate is CC(NC(=O)COC(=O)c1ccc(NC(N)=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is JJYHZEUVTHUPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11(12-2-6-14(19)7-3-12)21-16(23)10-26-17(24)13-4-8-15(9-5-13)22-18(20)25/h2-9,11H,10H2,1H3,(H,21,23)(H3,20,22,25).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 375.81 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 55321132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).