(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate

C24H27N5O2 — CID 134379674

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N/C(N)=N/CC(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)14-28-23(27)29-19-9-6-15(7-10-19)22(30)31-20-11-8-16-12-18(21(25)26)5-4-17(16)13-20/h4-13H,14H2,1-3H3,(H3,25,26)(H3,27,28,29)
InChIKeyVHWWTOCQBXKIPJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.12
Rot. Bonds5

About (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate (PubChem CID 134379674) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
PubChem CID134379674
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N/C(N)=N/CC(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)14-28-23(27)29-19-9-6-15(7-10-19)22(30)31-20-11-8-16-12-18(21(25)26)5-4-17(16)13-20/h4-13H,14H2,1-3H3,(H3,25,26)(H3,27,28,29)
InChIKeyVHWWTOCQBXKIPJ-UHFFFAOYSA-N
XLogP4.12
TPSA126.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.12
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'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(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) 4-(diaminomethylideneamino)benzoate
CID 90435507
(6-carbamimidoylnaphthalen-2-yl) 4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoate
CID 10023093
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate (CID 134379674) is (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N/C(N)=N/CC(C)(C)C)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate?
The InChIKey is VHWWTOCQBXKIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24(2,3)14-28-23(27)29-19-9-6-15(7-10-19)22(30)31-20-11-8-16-12-18(21(25)26)5-4-17(16)13-20/h4-13H,14H2,1-3H3,(H3,25,26)(H3,27,28,29).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.12, 5 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-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 134379674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).