[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride

C23H26Cl2N6O4 — CID 70130898

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(N(CCO)/C(N)=N/[H])cc3)ccc2c1
InChIInChI=1S/C23H24N6O4.2ClH/c24-20(31)12-18-17-7-3-15(21(25)26)11-14(17)4-8-19(18)33-22(32)13-1-5-16(6-2-13)29(9-10-30)23(27)28;;/h1-8,11,30H,9-10,12H2,(H2,24,31)(H3,25,26)(H3,27,28);2*1H
InChIKeyNRYMHDYRSHSKSG-UHFFFAOYSA-N
MW521.41 g/mol
LogP1.91
Rot. Bonds8

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

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride (PubChem CID 70130898) has the molecular formula C23H26Cl2N6O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride
PubChem CID70130898
Molecular FormulaC23H26Cl2N6O4
Molecular Weight521.41 g/mol
Exact Mass520.14
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(N(CCO)/C(N)=N/[H])cc3)ccc2c1
InChIInChI=1S/C23H24N6O4.2ClH/c24-20(31)12-18-17-7-3-15(21(25)26)11-14(17)4-8-19(18)33-22(32)13-1-5-16(6-2-13)29(9-10-30)23(27)28;;/h1-8,11,30H,9-10,12H2,(H2,24,31)(H3,25,26)(H3,27,28);2*1H
InChIKeyNRYMHDYRSHSKSG-UHFFFAOYSA-N
XLogP1.91
TPSA192.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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(morpholin-4-yl)amino]benzoate
CID 70130426
[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-acetamidoethylamino)methylideneamino]methylamino]benzoate
CID 86753966
[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-(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
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(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(2-hydroxyethyl)amino]benzoate;dihydrochloride?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride (CID 70130898) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(N(CCO)/C(N)=N/[H])cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride?
The InChIKey is NRYMHDYRSHSKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4.2ClH/c24-20(31)12-18-17-7-3-15(21(25)26)11-14(17)4-8-19(18)33-22(32)13-1-5-16(6-2-13)29(9-10-30)23(27)28;;/h1-8,11,30H,9-10,12H2,(H2,24,31)(H3,25,26)(H3,27,28);2*1H.
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride has a molecular weight of 521.41 g/mol, XLogP of 1.91, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride is sourced from PubChem (CID 70130898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).