1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C20H33N3O2 — CID 111776586

IUPAC1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1c(O)ccc2c1CCCC2
InChIInChI=1S/C20H33N3O2/c1-15(2)14-25-12-6-11-22-20(21-3)23-13-18-17-8-5-4-7-16(17)9-10-19(18)24/h9-10,15,24H,4-8,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyAJIFIENRPCNWNL-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.00
Rot. Bonds8

About 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111776586) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111776586
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1c(O)ccc2c1CCCC2
InChIInChI=1S/C20H33N3O2/c1-15(2)14-25-12-6-11-22-20(21-3)23-13-18-17-8-5-4-7-16(17)9-10-19(18)24/h9-10,15,24H,4-8,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyAJIFIENRPCNWNL-UHFFFAOYSA-N
XLogP3.00
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide
CID 111776367
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772003
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111797735
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111772958
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
CID 111774556
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400625
1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111773603
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111400839

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111776586) is 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1c(O)ccc2c1CCCC2.
What is the InChIKey of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is AJIFIENRPCNWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-15(2)14-25-12-6-11-22-20(21-3)23-13-18-17-8-5-4-7-16(17)9-10-19(18)24/h9-10,15,24H,4-8,11-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 347.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111776586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).