(1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate

C16H14ClN3O4 — CID 13361940

IUPAC(1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate
SMILESNC(=O)C(OC(=O)Nc1cccc(Cl)c1)(C(N)=O)c1ccccc1
InChIInChI=1S/C16H14ClN3O4/c17-11-7-4-8-12(9-11)20-15(23)24-16(13(18)21,14(19)22)10-5-2-1-3-6-10/h1-9H,(H2,18,21)(H2,19,22)(H,20,23)
InChIKeyJZDPJXRCJJTDMU-UHFFFAOYSA-N
MW347.76 g/mol
LogP1.75
Rot. Bonds5

About (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate

(1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate (PubChem CID 13361940) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name(1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate
PubChem CID13361940
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name(1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate
SMILESNC(=O)C(OC(=O)Nc1cccc(Cl)c1)(C(N)=O)c1ccccc1
InChIInChI=1S/C16H14ClN3O4/c17-11-7-4-8-12(9-11)20-15(23)24-16(13(18)21,14(19)22)10-5-2-1-3-6-10/h1-9H,(H2,18,21)(H2,19,22)(H,20,23)
InChIKeyJZDPJXRCJJTDMU-UHFFFAOYSA-N
XLogP1.75
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate?
The IUPAC name of (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate (CID 13361940) is (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate.
What is the SMILES notation for (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate?
The canonical SMILES for (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate is NC(=O)C(OC(=O)Nc1cccc(Cl)c1)(C(N)=O)c1ccccc1.
What is the InChIKey of (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate?
The InChIKey is JZDPJXRCJJTDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c17-11-7-4-8-12(9-11)20-15(23)24-16(13(18)21,14(19)22)10-5-2-1-3-6-10/h1-9H,(H2,18,21)(H2,19,22)(H,20,23).
What are the key properties of (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate?
(1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate has a molecular weight of 347.76 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diamino-1,3-dioxo-2-phenylpropan-2-yl) N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 13361940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).