2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine

C19H27N7O2 — CID 11531116

IUPAC2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine
SMILESNCc1ccc(-c2cccc(OCCN=C(N)N)c2)c(OCCN=C(N)N)c1
InChIInChI=1S/C19H27N7O2/c20-12-13-4-5-16(17(10-13)28-9-7-26-19(23)24)14-2-1-3-15(11-14)27-8-6-25-18(21)22/h1-5,10-11H,6-9,12,20H2,(H4,21,22,25)(H4,23,24,26)
InChIKeyBLSUNKYDZPXGTC-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.12
Rot. Bonds10

About 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine

2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine (PubChem CID 11531116) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine
PubChem CID11531116
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine
SMILESNCc1ccc(-c2cccc(OCCN=C(N)N)c2)c(OCCN=C(N)N)c1
InChIInChI=1S/C19H27N7O2/c20-12-13-4-5-16(17(10-13)28-9-7-26-19(23)24)14-2-1-3-15(11-14)27-8-6-25-18(21)22/h1-5,10-11H,6-9,12,20H2,(H4,21,22,25)(H4,23,24,26)
InChIKeyBLSUNKYDZPXGTC-UHFFFAOYSA-N
XLogP0.12
TPSA173.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11650738
1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine
CID 91222303
[4-(3-ethoxyphenyl)-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508425
2-[2-(4-phenylphenoxy)ethyl]guanidine
CID 95464158
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
2-(2-naphthalen-2-yloxyethyl)guanidine;hydroiodide
CID 75419016
[3-butoxy-4-(3-methoxyphenyl)phenyl]methanol
CID 58380155
2-[2-[3-(aminomethyl)phenoxy]ethoxy]benzamide
CID 43254266
1,1-diethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111057847
1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 75534622
2-[2-(6-bromonaphthalen-2-yl)oxyethyl]guanidine
CID 110917511
2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111071432

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine?
The IUPAC name of 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine (CID 11531116) is 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine.
What is the SMILES notation for 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine?
The canonical SMILES for 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine is NCc1ccc(-c2cccc(OCCN=C(N)N)c2)c(OCCN=C(N)N)c1.
What is the InChIKey of 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine?
The InChIKey is BLSUNKYDZPXGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c20-12-13-4-5-16(17(10-13)28-9-7-26-19(23)24)14-2-1-3-15(11-14)27-8-6-25-18(21)22/h1-5,10-11H,6-9,12,20H2,(H4,21,22,25)(H4,23,24,26).
What are the key properties of 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine?
2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine has a molecular weight of 385.47 g/mol, XLogP of 0.12, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine is sourced from PubChem (CID 11531116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).