2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine

C23H32N4O — CID 134090960

IUPAC2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine
SMILESNCC1CCCC(C/N=C(\NCCc2ccc(O)cc2)Nc2ccccc2)C1
InChIInChI=1S/C23H32N4O/c24-16-19-5-4-6-20(15-19)17-26-23(27-21-7-2-1-3-8-21)25-14-13-18-9-11-22(28)12-10-18/h1-3,7-12,19-20,28H,4-6,13-17,24H2,(H2,25,26,27)
InChIKeyPGPIKMKTQUCEJH-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.76
Rot. Bonds7

About 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine

2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine (PubChem CID 134090960) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine.

Molecular Properties

Compound Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine
PubChem CID134090960
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine
SMILESNCC1CCCC(C/N=C(\NCCc2ccc(O)cc2)Nc2ccccc2)C1
InChIInChI=1S/C23H32N4O/c24-16-19-5-4-6-20(15-19)17-26-23(27-21-7-2-1-3-8-21)25-14-13-18-9-11-22(28)12-10-18/h1-3,7-12,19-20,28H,4-6,13-17,24H2,(H2,25,26,27)
InChIKeyPGPIKMKTQUCEJH-UHFFFAOYSA-N
XLogP3.76
TPSA82.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopropyl-3-phenylguanidine
CID 134090961
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-phenyl-3-propan-2-ylguanidine
CID 134090951
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine
CID 134090959
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine
CID 134088892
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134091938
1-amino-2-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181
2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
CID 134108635
1-amino-2-[(4-methylcyclohexyl)methyl]-3-phenylguanidine
CID 116515017
[3-[[[4-[[[3-(aminomethyl)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexyl]methanamine
CID 145151914
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
CID 53199017

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine?
The IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine (CID 134090960) is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine.
What is the SMILES notation for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine?
The canonical SMILES for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine is NCC1CCCC(C/N=C(\NCCc2ccc(O)cc2)Nc2ccccc2)C1.
What is the InChIKey of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine?
The InChIKey is PGPIKMKTQUCEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c24-16-19-5-4-6-20(15-19)17-26-23(27-21-7-2-1-3-8-21)25-14-13-18-9-11-22(28)12-10-18/h1-3,7-12,19-20,28H,4-6,13-17,24H2,(H2,25,26,27).
What are the key properties of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine?
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine has a molecular weight of 380.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine is sourced from PubChem (CID 134090960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).