[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

C24H25N3O6 — CID 170567445

IUPAC[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESC/N=C(\NC)NCCc1ccc(OC(=O)c2cc3cc(COC(C)=O)ccc3oc2=O)cc1
InChIInChI=1S/C24H25N3O6/c1-15(28)31-14-17-6-9-21-18(12-17)13-20(23(30)33-21)22(29)32-19-7-4-16(5-8-19)10-11-27-24(25-2)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27)
InChIKeyHXTVWBMCIDUSRY-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.41
Rot. Bonds7

About [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 170567445) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID170567445
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESC/N=C(\NC)NCCc1ccc(OC(=O)c2cc3cc(COC(C)=O)ccc3oc2=O)cc1
InChIInChI=1S/C24H25N3O6/c1-15(28)31-14-17-6-9-21-18(12-17)13-20(23(30)33-21)22(29)32-19-7-4-16(5-8-19)10-11-27-24(25-2)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27)
InChIKeyHXTVWBMCIDUSRY-UHFFFAOYSA-N
XLogP2.41
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 170567471
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (CID 170567445) is [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is C/N=C(\NC)NCCc1ccc(OC(=O)c2cc3cc(COC(C)=O)ccc3oc2=O)cc1.
What is the InChIKey of [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is HXTVWBMCIDUSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15(28)31-14-17-6-9-21-18(12-17)13-20(23(30)33-21)22(29)32-19-7-4-16(5-8-19)10-11-27-24(25-2)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27).
What are the key properties of [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 170567445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).