(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate

C19H24N2O4 — CID 100953051

IUPAC(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate
SMILESCC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H24N2O4/c1-18(2,3)20-17(21-19(4,5)6)25-16(23)13-11-12-9-7-8-10-14(12)24-15(13)22/h7-11H,1-6H3,(H,20,21)
InChIKeyRVCHXYGOBHCKMQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.49
Rot. Bonds1

About (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate

(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate (PubChem CID 100953051) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate
PubChem CID100953051
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate
SMILESCC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H24N2O4/c1-18(2,3)20-17(21-19(4,5)6)25-16(23)13-11-12-9-7-8-10-14(12)24-15(13)22/h7-11H,1-6H3,(H,20,21)
InChIKeyRVCHXYGOBHCKMQ-UHFFFAOYSA-N
XLogP3.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.49
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'}

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Related Compounds

(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
3-(Diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate
CID 139325475
[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate
CID 144511536
(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 146227966
Chromen-2-one;methanamine;2-[3-(methylamino)propyl]guanidine
CID 157059554
Chromen-2-one;methanamine;2-propylguanidine
CID 160396814
(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate
CID 15370087
N-(diaminomethylidene)-2-oxochromene-3-carboxamide
CID 84550389
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
CID 100953042
[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
CID 100953043
[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate
CID 100953046
[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
CID 100953048

Frequently Asked Questions

What is the IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate (CID 100953051) is (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate is CC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate?
The InChIKey is RVCHXYGOBHCKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-18(2,3)20-17(21-19(4,5)6)25-16(23)13-11-12-9-7-8-10-14(12)24-15(13)22/h7-11H,1-6H3,(H,20,21).
What are the key properties of (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate?
(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).