[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate

C25H27N7O4 — CID 70130426

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(N(/C(N)=N/[H])N4CCOCC4)cc3)ccc2c1
InChIInChI=1S/C25H27N7O4/c26-22(33)14-20-19-7-3-17(23(27)28)13-16(19)4-8-21(20)36-24(34)15-1-5-18(6-2-15)32(25(29)30)31-9-11-35-12-10-31/h1-8,13H,9-12,14H2,(H2,26,33)(H3,27,28)(H3,29,30)
InChIKeyMANMAAWEOWUVOP-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.32
Rot. Bonds7

About [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate (PubChem CID 70130426) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate
PubChem CID70130426
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(N(/C(N)=N/[H])N4CCOCC4)cc3)ccc2c1
InChIInChI=1S/C25H27N7O4/c26-22(33)14-20-19-7-3-17(23(27)28)13-16(19)4-8-21(20)36-24(34)15-1-5-18(6-2-15)32(25(29)30)31-9-11-35-12-10-31/h1-8,13H,9-12,14H2,(H2,26,33)(H3,27,28)(H3,29,30)
InChIKeyMANMAAWEOWUVOP-UHFFFAOYSA-N
XLogP1.32
TPSA184.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride
CID 70130898
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
CID 86753970
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate
CID 139755227
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
CID 70136932
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride
CID 67568829
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate
CID 86753966
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(2-benzoyl-4-carbamimidoylphenyl) benzoate
CID 13106796
(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
CID 70057851

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate (CID 70130426) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate is [H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(N(/C(N)=N/[H])N4CCOCC4)cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate?
The InChIKey is MANMAAWEOWUVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c26-22(33)14-20-19-7-3-17(23(27)28)13-16(19)4-8-21(20)36-24(34)15-1-5-18(6-2-15)32(25(29)30)31-9-11-35-12-10-31/h1-8,13H,9-12,14H2,(H2,26,33)(H3,27,28)(H3,29,30).
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate has a molecular weight of 489.54 g/mol, XLogP of 1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate is sourced from PubChem (CID 70130426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).