2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine

C20H32N4O — CID 134090959

IUPAC2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine
SMILESNCC1CCCC(C/N=C(\NCC2CCCO2)Nc2ccccc2)C1
InChIInChI=1S/C20H32N4O/c21-13-16-6-4-7-17(12-16)14-22-20(23-15-19-10-5-11-25-19)24-18-8-2-1-3-9-18/h1-3,8-9,16-17,19H,4-7,10-15,21H2,(H2,22,23,24)
InChIKeyZEFUUDPSSFNLLQ-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.99
Rot. Bonds6

About 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine

2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine (PubChem CID 134090959) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine.

Molecular Properties

Compound Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine
PubChem CID134090959
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine
SMILESNCC1CCCC(C/N=C(\NCC2CCCO2)Nc2ccccc2)C1
InChIInChI=1S/C20H32N4O/c21-13-16-6-4-7-17(12-16)14-22-20(23-15-19-10-5-11-25-19)24-18-8-2-1-3-9-18/h1-3,8-9,16-17,19H,4-7,10-15,21H2,(H2,22,23,24)
InChIKeyZEFUUDPSSFNLLQ-UHFFFAOYSA-N
XLogP2.99
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
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-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134091938
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
1-amino-2-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-(oxolan-2-ylmethyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 20974342
3-(aminomethyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62808359
1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 134088763
4-ethyl-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-phenylcarbamimidoyl]benzamide
CID 94089383
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine?
The IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine (CID 134090959) is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine.
What is the SMILES notation for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine?
The canonical SMILES for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine is NCC1CCCC(C/N=C(\NCC2CCCO2)Nc2ccccc2)C1.
What is the InChIKey of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine?
The InChIKey is ZEFUUDPSSFNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c21-13-16-6-4-7-17(12-16)14-22-20(23-15-19-10-5-11-25-19)24-18-8-2-1-3-9-18/h1-3,8-9,16-17,19H,4-7,10-15,21H2,(H2,22,23,24).
What are the key properties of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine?
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine has a molecular weight of 344.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine is sourced from PubChem (CID 134090959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).