(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate

C38H34N10O4 — CID 90435507

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/2C19H17N5O2/c2*20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h2*1-10H,(H3,20,21)(H4,22,23,24)
InChIKeyQBIKCQJPRNDNMM-UHFFFAOYSA-N
MW694.76 g/mol
LogP4.50
Rot. Bonds8

About (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate (PubChem CID 90435507) has the molecular formula C38H34N10O4 and a molecular weight of 694.76 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
PubChem CID90435507
Molecular FormulaC38H34N10O4
Molecular Weight694.76 g/mol
Exact Mass694.28
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/2C19H17N5O2/c2*20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h2*1-10H,(H3,20,21)(H4,22,23,24)
InChIKeyQBIKCQJPRNDNMM-UHFFFAOYSA-N
XLogP4.50
TPSA281.14 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 54.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate
CID 13176977
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
(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) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 10090728
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate (CID 90435507) is (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is QBIKCQJPRNDNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17N5O2/c2*20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h2*1-10H,(H3,20,21)(H4,22,23,24).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate?
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 694.76 g/mol, XLogP of 4.50, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 90435507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).