[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride

C23H24Cl2N6O3 — CID 70136932

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIInChI=1S/C23H22N6O3.2ClH/c24-20(30)12-18-17-7-3-15(21(25)26)11-14(17)4-8-19(18)32-22(31)13-1-5-16(6-2-13)29-23-27-9-10-28-23;;/h1-8,11H,9-10,12H2,(H2,24,30)(H3,25,26)(H2,27,28,29);2*1H
InChIKeyZWMVBEKMECRVJK-UHFFFAOYSA-N
MW503.39 g/mol
LogP2.59
Rot. Bonds6

About [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride (PubChem CID 70136932) has the molecular formula C23H24Cl2N6O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
PubChem CID70136932
Molecular FormulaC23H24Cl2N6O3
Molecular Weight503.39 g/mol
Exact Mass502.13
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIInChI=1S/C23H22N6O3.2ClH/c24-20(30)12-18-17-7-3-15(21(25)26)11-14(17)4-8-19(18)32-22(31)13-1-5-16(6-2-13)29-23-27-9-10-28-23;;/h1-8,11H,9-10,12H2,(H2,24,30)(H3,25,26)(H2,27,28,29);2*1H
InChIKeyZWMVBEKMECRVJK-UHFFFAOYSA-N
XLogP2.59
TPSA155.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 52.59
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(morpholin-4-yl)amino]benzoate
CID 70130426
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate
CID 86753966
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-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate
CID 139755227
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
CID 86753970
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate
CID 10023093
2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride
CID 10388187
1-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]phenyl]propan-1-one
CID 18470010
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride (CID 70136932) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride?
The InChIKey is ZWMVBEKMECRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3.2ClH/c24-20(30)12-18-17-7-3-15(21(25)26)11-14(17)4-8-19(18)32-22(31)13-1-5-16(6-2-13)29-23-27-9-10-28-23;;/h1-8,11H,9-10,12H2,(H2,24,30)(H3,25,26)(H2,27,28,29);2*1H.
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride has a molecular weight of 503.39 g/mol, XLogP of 2.59, 6 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-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride is sourced from PubChem (CID 70136932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).