2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine

C18H36N4O — CID 110974599

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCCOC)C(C)C
InChIInChI=1S/C18H36N4O/c1-7-12-22(13-8-2)17(16(4)5)15-21-18(19-9-3)20-11-10-14-23-6/h7-8,16-17H,1-2,9-15H2,3-6H3,(H2,19,20,21)
InChIKeyBFDRIDDHFJPTAI-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.28
Rot. Bonds13

About 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine (PubChem CID 110974599) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine
PubChem CID110974599
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCCOC)C(C)C
InChIInChI=1S/C18H36N4O/c1-7-12-22(13-8-2)17(16(4)5)15-21-18(19-9-3)20-11-10-14-23-6/h7-8,16-17H,1-2,9-15H2,3-6H3,(H2,19,20,21)
InChIKeyBFDRIDDHFJPTAI-UHFFFAOYSA-N
XLogP2.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110974598
3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669677
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111063797
1-ethyl-3-(3-methoxypropyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110976383
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111063796
1-ethyl-3-(3-methoxypropyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 110976653
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
N-ethyl-2-[[ethylamino-(3-methoxypropylamino)methylidene]amino]acetamide;hydroiodide
CID 110975894
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788822
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine (CID 110974599) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine is C=CCN(CC=C)C(C/N=C(\NCC)NCCCOC)C(C)C.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The InChIKey is BFDRIDDHFJPTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-7-12-22(13-8-2)17(16(4)5)15-21-18(19-9-3)20-11-10-14-23-6/h7-8,16-17H,1-2,9-15H2,3-6H3,(H2,19,20,21).
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine has a molecular weight of 324.51 g/mol, XLogP of 2.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 110974599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).