1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine

C21H35N3O2 — CID 134091720

IUPAC1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(/Nc1cc(C(C)(C)C)ccc1O)NC1CCCCCC1
InChIInChI=1S/C21H35N3O2/c1-21(2,3)16-11-12-19(25)18(15-16)24-20(22-13-14-26-4)23-17-9-7-5-6-8-10-17/h11-12,15,17,25H,5-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyBFVJGQYEKIYPEB-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.42
Rot. Bonds5

About 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine

1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine (PubChem CID 134091720) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine
PubChem CID134091720
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(/Nc1cc(C(C)(C)C)ccc1O)NC1CCCCCC1
InChIInChI=1S/C21H35N3O2/c1-21(2,3)16-11-12-19(25)18(15-16)24-20(22-13-14-26-4)23-17-9-7-5-6-8-10-17/h11-12,15,17,25H,5-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyBFVJGQYEKIYPEB-UHFFFAOYSA-N
XLogP4.42
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine
CID 134121850
1-(2-hydroxyphenyl)-2-(2-methoxyethyl)-3-(2-methylcyclohexyl)guanidine
CID 134099452
1-cycloheptyl-2-(3-ethoxypropyl)-3-(2-hydroxyphenyl)guanidine
CID 134091630
methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111443
N-(5-tert-butyl-2-hydroxyphenyl)-4-(cyclohexylcarbamoylamino)butanamide
CID 31031780
N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091721
1-cyclohexyl-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110957347
N-(5-tert-butyl-2-hydroxyphenyl)-N'-cyclopropylpiperidine-1-carboximidamide
CID 134121786
methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111503
N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methoxypropoxy)benzamide
CID 139011848
1-cyclopentyl-2-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)guanidine
CID 134121750
N,N'-bis(5-tert-butyl-2-hydroxyphenyl)oxamide
CID 10524086

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine (CID 134091720) is 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine is COCC/N=C(/Nc1cc(C(C)(C)C)ccc1O)NC1CCCCCC1.
What is the InChIKey of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine?
The InChIKey is BFVJGQYEKIYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-21(2,3)16-11-12-19(25)18(15-16)24-20(22-13-14-26-4)23-17-9-7-5-6-8-10-17/h11-12,15,17,25H,5-10,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine?
1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine has a molecular weight of 361.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 134091720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).