[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate

C27H31N7O4 — CID 86753970

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(/N=C/NNCCN4CCOCC4)cc3)ccc2c1
InChIInChI=1S/C27H31N7O4/c28-25(35)16-23-22-7-3-20(26(29)30)15-19(22)4-8-24(23)38-27(36)18-1-5-21(6-2-18)31-17-33-32-9-10-34-11-13-37-14-12-34/h1-8,15,17,32H,9-14,16H2,(H2,28,35)(H3,29,30)(H,31,33)
InChIKeyGMNQSTCELQWXMG-UHFFFAOYSA-N
MW517.59 g/mol
LogP1.46
Rot. Bonds11

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

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate (PubChem CID 86753970) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
PubChem CID86753970
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(/N=C/NNCCN4CCOCC4)cc3)ccc2c1
InChIInChI=1S/C27H31N7O4/c28-25(35)16-23-22-7-3-20(26(29)30)15-19(22)4-8-24(23)38-27(36)18-1-5-21(6-2-18)31-17-33-32-9-10-34-11-13-37-14-12-34/h1-8,15,17,32H,9-14,16H2,(H2,28,35)(H3,29,30)(H,31,33)
InChIKeyGMNQSTCELQWXMG-UHFFFAOYSA-N
XLogP1.46
TPSA168.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[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-[carbamimidoyl(morpholin-4-yl)amino]benzoate
CID 70130426
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
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
CID 158359911
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950
2-morpholin-4-ylethyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-6-carboxylate
CID 54469991
4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride
CID 70130464
2-(3-carbamimidoylphenoxy)-N-(3-morpholin-4-ylpropyl)-2-phenylacetamide
CID 10111369
4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 28583134

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate (CID 86753970) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate is [H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(/N=C/NNCCN4CCOCC4)cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate?
The InChIKey is GMNQSTCELQWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c28-25(35)16-23-22-7-3-20(26(29)30)15-19(22)4-8-24(23)38-27(36)18-1-5-21(6-2-18)31-17-33-32-9-10-34-11-13-37-14-12-34/h1-8,15,17,32H,9-14,16H2,(H2,28,35)(H3,29,30)(H,31,33).
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate has a molecular weight of 517.59 g/mol, XLogP of 1.46, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate is sourced from PubChem (CID 86753970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).