1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C22H42N4O2 — CID 111643286

IUPAC1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC=CCN(CC=C)C(CN/C(=N\C)NCCCOCC1CCOCC1)C(C)C
InChIInChI=1S/C22H42N4O2/c1-6-12-26(13-7-2)21(19(3)4)17-25-22(23-5)24-11-8-14-28-18-20-9-15-27-16-10-20/h6-7,19-21H,1-2,8-18H2,3-5H3,(H2,23,24,25)
InChIKeyPYRKPCRGFPBTAG-UHFFFAOYSA-N
MW394.60 g/mol
LogP2.68
Rot. Bonds14

About 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643286) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643286
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC=CCN(CC=C)C(CN/C(=N\C)NCCCOCC1CCOCC1)C(C)C
InChIInChI=1S/C22H42N4O2/c1-6-12-26(13-7-2)21(19(3)4)17-25-22(23-5)24-11-8-14-28-18-20-9-15-27-16-10-20/h6-7,19-21H,1-2,8-18H2,3-5H3,(H2,23,24,25)
InChIKeyPYRKPCRGFPBTAG-UHFFFAOYSA-N
XLogP2.68
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643198
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642764
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111773344
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642768
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643191
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644531

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643286) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C=CCN(CC=C)C(CN/C(=N\C)NCCCOCC1CCOCC1)C(C)C.
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is PYRKPCRGFPBTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-6-12-26(13-7-2)21(19(3)4)17-25-22(23-5)24-11-8-14-28-18-20-9-15-27-16-10-20/h6-7,19-21H,1-2,8-18H2,3-5H3,(H2,23,24,25).
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 394.60 g/mol, XLogP of 2.68, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).