[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate

C29H35N7O4 — CID 139755227

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC/N=C/NCCCN4CCOCC4)cc3)ccc2c1
InChIInChI=1S/C29H35N7O4/c30-27(37)17-25-24-8-4-22(28(31)32)16-21(24)5-9-26(25)40-29(38)20-2-6-23(7-3-20)35-19-34-18-33-10-1-11-36-12-14-39-15-13-36/h2-9,16,18,35H,1,10-15,17,19H2,(H2,30,37)(H3,31,32)(H,33,34)
InChIKeyKWECPADZRNNMSA-UHFFFAOYSA-N
MW545.64 g/mol
LogP2.08
Rot. Bonds13

About [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate (PubChem CID 139755227) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate
PubChem CID139755227
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC/N=C/NCCCN4CCOCC4)cc3)ccc2c1
InChIInChI=1S/C29H35N7O4/c30-27(37)17-25-24-8-4-22(28(31)32)16-21(24)5-9-26(25)40-29(38)20-2-6-23(7-3-20)35-19-34-18-33-10-1-11-36-12-14-39-15-13-36/h2-9,16,18,35H,1,10-15,17,19H2,(H2,30,37)(H3,31,32)(H,33,34)
InChIKeyKWECPADZRNNMSA-UHFFFAOYSA-N
XLogP2.08
TPSA168.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.08
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
CID 86753970
[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-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride
CID 67568829
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
CID 70136932
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
2-(3-carbamimidoylphenoxy)-N-(3-morpholin-4-ylpropyl)-2-phenylacetamide
CID 10111369
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
6-methyl-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 142825714

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate (CID 139755227) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate is [H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NC/N=C/NCCCN4CCOCC4)cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate?
The InChIKey is KWECPADZRNNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c30-27(37)17-25-24-8-4-22(28(31)32)16-21(24)5-9-26(25)40-29(38)20-2-6-23(7-3-20)35-19-34-18-33-10-1-11-36-12-14-39-15-13-36/h2-9,16,18,35H,1,10-15,17,19H2,(H2,30,37)(H3,31,32)(H,33,34).
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate has a molecular weight of 545.64 g/mol, XLogP of 2.08, 13 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-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate is sourced from PubChem (CID 139755227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).