(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate

C19H17N5O2 — CID 4413

💊View drug profile → nafamostat
IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
InChIKeyMQQNFDZXWVTQEH-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.25
Rot. Bonds4

About (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate (PubChem CID 4413) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
PubChem CID4413
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
InChIKeyMQQNFDZXWVTQEH-UHFFFAOYSA-N
XLogP2.25
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate 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

Nafamostat Mesylate
CID 5311180
Sepimostat
CID 108041
Benzoic acid, 4-[(aminoiminomethyl)amino]-, 6-(aminoiminomethyl)-2-naphthalenyl ester, methanesulfonate (1:2)
CID 9868041
4-Guanidino benzoic acid 4-t-butylphenyl ester
CID 44365662
(4-Propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate
CID 12925726
Methyl 6-((4-guanidinobenzoyl)oxy)-2-naphthoate
CID 118729853
Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(aminoiminomethyl)-2-benzoylphenyl ester, compd. with carbonic acid (1:1)
CID 3069220
6-Amidino-2-naphthyl p-guanidinobenzoate, dimethanesulfonate
CID 11961431
Benzoic acid, 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-, 6-(aminoiminomethyl)-2-naphthalenylester, dihydrochloride
CID 13880729
1-[(Dimethylamino)methyl]naphthalen-2-yl 4-aminobenzoate
CID 245761
(6-Carbamimidoyl-2-naphthyl) 4-guanidinobenzoate; methyl hydrogen sulfate
CID 5271803
2,7-Bis(4-aminobenzoyloxy)naphthalene
CID 59364747

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate (CID 4413) is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is MQQNFDZXWVTQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 347.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 4413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).