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

C28H36Cl3N7O3 — CID 67568829

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(/N=C/NNCCN4CCCCC4)cc3)ccc2c1
InChIInChI=1S/C28H33N7O3.3ClH/c29-26(36)17-24-23-10-6-21(27(30)31)16-20(23)7-11-25(24)38-28(37)19-4-8-22(9-5-19)32-18-34-33-12-15-35-13-2-1-3-14-35;;;/h4-11,16,18,33H,1-3,12-15,17H2,(H2,29,36)(H3,30,31)(H,32,34);3*1H
InChIKeyBPCJLNDVINVIQU-UHFFFAOYSA-N
MW625.00 g/mol
LogP3.88
Rot. Bonds11

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

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride (PubChem CID 67568829) has the molecular formula C28H36Cl3N7O3 and a molecular weight of 625.00 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride
PubChem CID67568829
Molecular FormulaC28H36Cl3N7O3
Molecular Weight625.00 g/mol
Exact Mass623.19
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(/N=C/NNCCN4CCCCC4)cc3)ccc2c1
InChIInChI=1S/C28H33N7O3.3ClH/c29-26(36)17-24-23-10-6-21(27(30)31)16-20(23)7-11-25(24)38-28(37)19-4-8-22(9-5-19)32-18-34-33-12-15-35-13-2-1-3-14-35;;;/h4-11,16,18,33H,1-3,12-15,17H2,(H2,29,36)(H3,30,31)(H,32,34);3*1H
InChIKeyBPCJLNDVINVIQU-UHFFFAOYSA-N
XLogP3.88
TPSA158.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.00
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
[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-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
CID 70136932
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate
CID 70130426
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 55162446
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride (CID 67568829) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(/N=C/NNCCN4CCCCC4)cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride?
The InChIKey is BPCJLNDVINVIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3.3ClH/c29-26(36)17-24-23-10-6-21(27(30)31)16-20(23)7-11-25(24)38-28(37)19-4-8-22(9-5-19)32-18-34-33-12-15-35-13-2-1-3-14-35;;;/h4-11,16,18,33H,1-3,12-15,17H2,(H2,29,36)(H3,30,31)(H,32,34);3*1H.
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride has a molecular weight of 625.00 g/mol, XLogP of 3.88, 11 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-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride is sourced from PubChem (CID 67568829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).