[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate

C18H22N2O5 — CID 100953048

IUPAC[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2oc(=O)c(C(=O)O/C(=N/C(C)C)NC(C)C)cc12
InChIInChI=1S/C18H22N2O5/c1-10(2)19-18(20-11(3)4)25-17(22)13-9-12-14(23-5)7-6-8-15(12)24-16(13)21/h6-11H,1-5H3,(H,19,20)
InChIKeyJDVCSALTIGCWSH-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds4

About [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate

[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate (PubChem CID 100953048) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
PubChem CID100953048
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2oc(=O)c(C(=O)O/C(=N/C(C)C)NC(C)C)cc12
InChIInChI=1S/C18H22N2O5/c1-10(2)19-18(20-11(3)4)25-17(22)13-9-12-14(23-5)7-6-8-15(12)24-16(13)21/h6-11H,1-5H3,(H,19,20)
InChIKeyJDVCSALTIGCWSH-UHFFFAOYSA-N
XLogP2.72
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate
CID 102499629
methyl 7-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxochromene-3-carboxylate
CID 139246790
(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
CID 10456763
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-dicyclohexylcarbamimidate
CID 12585407
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-di(propan-2-yl)carbamimidate
CID 12924895
tert-butyl 2-(3-acetyl-2-oxo-2H-chromen-7-yloxy)ethylcarbamate
CID 89655025
(7-methoxy-2-oxochromen-4-yl) N,N'-dicyclohexyl-N-methylcarbamimidate
CID 139785163
7-(2-amino-3-butoxypropoxy)-3-[(2E)-2-ethenylpenta-2,4-dienoyl]chromen-2-one
CID 144005486
Ethane;7-(methylaminomethoxy)chromen-2-one
CID 144763627
(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 146227966
2-oxo-N-propan-2-yl-7-propoxychromene-3-carboxamide
CID 5263456

Frequently Asked Questions

What is the IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate (CID 100953048) is [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate is COc1cccc2oc(=O)c(C(=O)O/C(=N/C(C)C)NC(C)C)cc12.
What is the InChIKey of [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is JDVCSALTIGCWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10(2)19-18(20-11(3)4)25-17(22)13-9-12-14(23-5)7-6-8-15(12)24-16(13)21/h6-11H,1-5H3,(H,19,20).
What are the key properties of [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate?
[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).