(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate

C18H15N3O2 — CID 13176884

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N)cc3)ccc2c1
InChIInChI=1S/C18H15N3O2/c19-15-6-3-11(4-7-15)18(22)23-16-8-5-12-9-14(17(20)21)2-1-13(12)10-16/h1-10H,19H2,(H3,20,21)
InChIKeyWUEVMEFRDZSJFG-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.93
Rot. Bonds3

About (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate

(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate (PubChem CID 13176884) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
PubChem CID13176884
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N)cc3)ccc2c1
InChIInChI=1S/C18H15N3O2/c19-15-6-3-11(4-7-15)18(22)23-16-8-5-12-9-14(17(20)21)2-1-13(12)10-16/h1-10H,19H2,(H3,20,21)
InChIKeyWUEVMEFRDZSJFG-UHFFFAOYSA-N
XLogP2.93
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(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
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate
CID 10023093
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
CID 13176915

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate (CID 13176884) is (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate?
The InChIKey is WUEVMEFRDZSJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-15-6-3-11(4-7-15)18(22)23-16-8-5-12-9-14(17(20)21)2-1-13(12)10-16/h1-10H,19H2,(H3,20,21).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate has a molecular weight of 305.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate is sourced from PubChem (CID 13176884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).