[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate

C24H27N5O2 — CID 134379665

IUPAC[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)c(CC(C)(C)C)cc2c1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)13-18-11-17-10-16(21(25)26)5-4-15(17)12-20(18)31-22(30)14-6-8-19(9-7-14)29-23(27)28/h4-12H,13H2,1-3H3,(H3,25,26)(H4,27,28,29)
InChIKeyVQUVATZCPSKAJM-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.84
Rot. Bonds5

About [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate

[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate (PubChem CID 134379665) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
PubChem CID134379665
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)c(CC(C)(C)C)cc2c1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)13-18-11-17-10-16(21(25)26)5-4-15(17)12-20(18)31-22(30)14-6-8-19(9-7-14)29-23(27)28/h4-12H,13H2,1-3H3,(H3,25,26)(H4,27,28,29)
InChIKeyVQUVATZCPSKAJM-UHFFFAOYSA-N
XLogP3.84
TPSA140.57 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 ≤ 53.84
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-(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
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate
CID 13176977
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 158669212
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(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
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate (CID 134379665) is [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)c(CC(C)(C)C)cc2c1.
What is the InChIKey of [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is VQUVATZCPSKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24(2,3)13-18-11-17-10-16(21(25)26)5-4-15(17)12-20(18)31-22(30)14-6-8-19(9-7-14)29-23(27)28/h4-12H,13H2,1-3H3,(H3,25,26)(H4,27,28,29).
What are the key properties of [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 134379665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).