(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate

C22H21N5O2 — CID 10023093

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4C)cc3)ccc2c1
InChIInChI=1S/C22H21N5O2/c1-27-11-10-25-22(27)26-18-7-4-14(5-8-18)21(28)29-19-9-6-15-12-17(20(23)24)3-2-16(15)13-19/h2-9,12-13H,10-11H2,1H3,(H3,23,24)(H,25,26)
InChIKeyLCIVPCPCNRFJML-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.06
Rot. Bonds4

About (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate (PubChem CID 10023093) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate
PubChem CID10023093
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4C)cc3)ccc2c1
InChIInChI=1S/C22H21N5O2/c1-27-11-10-25-22(27)26-18-7-4-14(5-8-18)21(28)29-19-9-6-15-12-17(20(23)24)3-2-16(15)13-19/h2-9,12-13H,10-11H2,1H3,(H3,23,24)(H,25,26)
InChIKeyLCIVPCPCNRFJML-UHFFFAOYSA-N
XLogP3.06
TPSA103.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
(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
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
CID 70136932

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate (CID 10023093) is (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4C)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate?
The InChIKey is LCIVPCPCNRFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27-11-10-25-22(27)26-18-7-4-14(5-8-18)21(28)29-19-9-6-15-12-17(20(23)24)3-2-16(15)13-19/h2-9,12-13H,10-11H2,1H3,(H3,23,24)(H,25,26).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate is sourced from PubChem (CID 10023093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).