(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate

C20H26N2O5 — CID 100953056

IUPAC(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2oc(=O)c(C(=O)O/C(=N/C(C)(C)C)NC(C)(C)C)cc12
InChIInChI=1S/C20H26N2O5/c1-19(2,3)21-18(22-20(4,5)6)27-17(24)13-11-12-14(25-7)9-8-10-15(12)26-16(13)23/h8-11H,1-7H3,(H,21,22)
InChIKeyBXCRGJKIPHNPAC-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.50
Rot. Bonds2

About (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate

(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate (PubChem CID 100953056) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate
PubChem CID100953056
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2oc(=O)c(C(=O)O/C(=N/C(C)(C)C)NC(C)(C)C)cc12
InChIInChI=1S/C20H26N2O5/c1-19(2,3)21-18(22-20(4,5)6)27-17(24)13-11-12-14(25-7)9-8-10-15(12)26-16(13)23/h8-11H,1-7H3,(H,21,22)
InChIKeyBXCRGJKIPHNPAC-UHFFFAOYSA-N
XLogP3.50
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.50
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

(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
CID 10456763
N-tert-butyl-7-methoxy-2-oxochromene-3-carboxamide
CID 5262045
(7-methoxy-2-oxochromen-4-yl)methyl N,N'-di(propan-2-yl)carbamimidate
CID 12924895
7-(4,4-Diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid
CID 139637047
8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate
CID 166173485
N-tert-butyl-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262640
N-tert-Butyl-2-oxo-7-propoxy-2H-1-benzopyran-3-carboxamide
CID 5263306
(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
CID 10410205
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
CID 100953042
[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
CID 100953048
[N,N'-di(propan-2-yl)carbamimidoyl] 5,7-dimethoxy-2-oxochromene-3-carboxylate
CID 100953049

Frequently Asked Questions

What is the IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate (CID 100953056) is (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate is COc1cccc2oc(=O)c(C(=O)O/C(=N/C(C)(C)C)NC(C)(C)C)cc12.
What is the InChIKey of (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is BXCRGJKIPHNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-19(2,3)21-18(22-20(4,5)6)27-17(24)13-11-12-14(25-7)9-8-10-15(12)26-16(13)23/h8-11H,1-7H3,(H,21,22).
What are the key properties of (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate?
(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).