2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine

C20H36N6O — CID 3038489

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IUPAC2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine
SMILESCCCCCCCCCCCCOc1ccc(N=C(N)N)cc1N=C(N)N
InChIInChI=1S/C20H36N6O/c1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26)
InChIKeyQMMMGQKKOKYDMN-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.80
Rot. Bonds14

About 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine

2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine (PubChem CID 3038489) has the molecular formula C20H36N6O and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine
PubChem CID3038489
Molecular FormulaC20H36N6O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine
SMILESCCCCCCCCCCCCOc1ccc(N=C(N)N)cc1N=C(N)N
InChIInChI=1S/C20H36N6O/c1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26)
InChIKeyQMMMGQKKOKYDMN-UHFFFAOYSA-N
XLogP3.80
TPSA138.03 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine?
The IUPAC name of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine (CID 3038489) is 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine?
The canonical SMILES for 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine is CCCCCCCCCCCCOc1ccc(N=C(N)N)cc1N=C(N)N.
What is the InChIKey of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine?
The InChIKey is QMMMGQKKOKYDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O/c1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26).
What are the key properties of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine?
2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 3.80, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine is sourced from PubChem (CID 3038489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).