(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate

C61H69N7O6 — CID 158359911

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
SMILESCC(C)(C)Cc1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C)cc2)cc1.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CC(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C23H24N2O2.C19H23N3O2.C19H22N2O2/c1-23(2,3)14-15-4-6-16(7-5-15)22(26)27-20-11-10-17-12-19(21(24)25)9-8-18(17)13-20;1-19(2,3)12-13-4-6-14(7-5-13)17(23)24-16-10-8-15(9-11-16)22-18(20)21;1-19(2,3)12-13-4-6-15(7-5-13)18(22)23-16-10-8-14(9-11-16)17(20)21/h4-13H,14H2,1-3H3,(H3,24,25);4-11H,12H2,1-3H3,(H4,20,21,22);4-11H,12H2,1-3H3,(H3,20,21)
InChIKeyGTINRIIFEQTOFO-UHFFFAOYSA-N
MW996.27 g/mol
LogP12.11
Rot. Bonds12

About (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate (PubChem CID 158359911) has the molecular formula C61H69N7O6 and a molecular weight of 996.27 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
PubChem CID158359911
Molecular FormulaC61H69N7O6
Molecular Weight996.27 g/mol
Exact Mass995.53
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
SMILESCC(C)(C)Cc1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C)cc2)cc1.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CC(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C23H24N2O2.C19H23N3O2.C19H22N2O2/c1-23(2,3)14-15-4-6-16(7-5-15)22(26)27-20-11-10-17-12-19(21(24)25)9-8-18(17)13-20;1-19(2,3)12-13-4-6-14(7-5-13)17(23)24-16-10-8-15(9-11-16)22-18(20)21;1-19(2,3)12-13-4-6-15(7-5-13)18(22)23-16-10-8-14(9-11-16)17(20)21/h4-13H,14H2,1-3H3,(H3,24,25);4-11H,12H2,1-3H3,(H4,20,21,22);4-11H,12H2,1-3H3,(H3,20,21)
InChIKeyGTINRIIFEQTOFO-UHFFFAOYSA-N
XLogP12.11
TPSA243.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.27
LogP ≤ 512.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-(diaminomethylideneamino)benzoate
CID 90435507
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate
CID 13176977
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
(6-carbamimidoylnaphthalen-2-yl) 4-[3-(2-methoxyethoxy)propoxy]benzoate;(4-carbamimidoylphenyl) 4-[3-(2-methoxyethoxy)propoxy]benzoate;[4-(diaminomethylideneamino)phenyl] 4-[3-(2-methoxyethoxy)propoxy]benzoate;4-hydroxybenzenecarboximidamide;6-hydroxynaphthalene-2-carboximidamide;2-(4-hydroxyphenyl)guanidine;2-(2-methoxyethoxy)ethanol;bis(4-[3-(2-methoxyethoxy)propoxy]benzoyl chloride);methyl 4-hydroxybenzoate
CID 161476431
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate?
The IUPAC name of (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) is (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate is CC(C)(C)Cc1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C)cc2)cc1.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CC(C)(C)C)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate?
The InChIKey is GTINRIIFEQTOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2.C19H23N3O2.C19H22N2O2/c1-23(2,3)14-15-4-6-16(7-5-15)22(26)27-20-11-10-17-12-19(21(24)25)9-8-18(17)13-20;1-19(2,3)12-13-4-6-14(7-5-13)17(23)24-16-10-8-15(9-11-16)22-18(20)21;1-19(2,3)12-13-4-6-15(7-5-13)18(22)23-16-10-8-14(9-11-16)17(20)21/h4-13H,14H2,1-3H3,(H3,24,25);4-11H,12H2,1-3H3,(H4,20,21,22);4-11H,12H2,1-3H3,(H3,20,21).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate has a molecular weight of 996.27 g/mol, XLogP of 12.11, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate is sourced from PubChem (CID 158359911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).