1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine

C19H31N3O — CID 109498870

IUPAC1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C)COCc1ccccc1
InChIInChI=1S/C19H31N3O/c1-5-6-10-13-22(4)19(20-3)21-14-17(2)15-23-16-18-11-8-7-9-12-18/h5,7-9,11-12,17H,1,6,10,13-16H2,2-4H3,(H,20,21)
InChIKeyAYSZCZNSICPZQS-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.31
Rot. Bonds10

About 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine

1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine (PubChem CID 109498870) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
PubChem CID109498870
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C)COCc1ccccc1
InChIInChI=1S/C19H31N3O/c1-5-6-10-13-22(4)19(20-3)21-14-17(2)15-23-16-18-11-8-7-9-12-18/h5,7-9,11-12,17H,1,6,10,13-16H2,2-4H3,(H,20,21)
InChIKeyAYSZCZNSICPZQS-UHFFFAOYSA-N
XLogP3.31
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498256
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
CID 109496762
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine (CID 109498870) is 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCC(C)COCc1ccccc1.
What is the InChIKey of 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine?
The InChIKey is AYSZCZNSICPZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-5-6-10-13-22(4)19(20-3)21-14-17(2)15-23-16-18-11-8-7-9-12-18/h5,7-9,11-12,17H,1,6,10,13-16H2,2-4H3,(H,20,21).
What are the key properties of 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine?
1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine has a molecular weight of 317.48 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine is sourced from PubChem (CID 109498870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).