[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate

C17H19ClN2O4 — CID 100953046

IUPAC[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H19ClN2O4/c1-9(2)19-17(20-10(3)4)24-16(22)13-8-11-7-12(18)5-6-14(11)23-15(13)21/h5-10H,1-4H3,(H,19,20)
InChIKeyASIMPMVBFIMFSS-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.37
Rot. Bonds3

About [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate

[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate (PubChem CID 100953046) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate
PubChem CID100953046
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H19ClN2O4/c1-9(2)19-17(20-10(3)4)24-16(22)13-8-11-7-12(18)5-6-14(11)23-15(13)21/h5-10H,1-4H3,(H,19,20)
InChIKeyASIMPMVBFIMFSS-UHFFFAOYSA-N
XLogP3.37
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
CID 10320508
(N,N'-dicyclohexylcarbamimidoyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 10457194
6-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100795086
6-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
CID 100795088
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
CID 100953042
[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dichloro-2-oxochromene-3-carboxylate
CID 100953047
[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
CID 100953048
(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 100953051
(N,N'-ditert-butylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
CID 100953054
(N,N'-ditert-butylcarbamimidoyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 100953055
6-chloro-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133155208

Frequently Asked Questions

What is the IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate?
The IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate (CID 100953046) is [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate?
The canonical SMILES for [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate is CC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate?
The InChIKey is ASIMPMVBFIMFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-9(2)19-17(20-10(3)4)24-16(22)13-8-11-7-12(18)5-6-14(11)23-15(13)21/h5-10H,1-4H3,(H,19,20).
What are the key properties of [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate?
[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).