1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine

C18H27N3O — CID 145473011

IUPAC1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine
SMILESC=C/C(C)=C\C(=C/C)OCC(N)CN(C)Cc1cccnc1
InChIInChI=1S/C18H27N3O/c1-5-15(3)10-18(6-2)22-14-17(19)13-21(4)12-16-8-7-9-20-11-16/h5-11,17H,1,12-14,19H2,2-4H3/b15-10-,18-6+
InChIKeyYLSASGXMLVZLDS-XNLKGXRVSA-N
MW301.43 g/mol
LogP2.89
Rot. Bonds9

About 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine

1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine (PubChem CID 145473011) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine
PubChem CID145473011
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine
SMILESC=C/C(C)=C\C(=C/C)OCC(N)CN(C)Cc1cccnc1
InChIInChI=1S/C18H27N3O/c1-5-15(3)10-18(6-2)22-14-17(19)13-21(4)12-16-8-7-9-20-11-16/h5-11,17H,1,12-14,19H2,2-4H3/b15-10-,18-6+
InChIKeyYLSASGXMLVZLDS-XNLKGXRVSA-N
XLogP2.89
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine
CID 145472931
3-N-methyl-3-N-(pyridin-3-ylmethyl)propane-1,2,3-triamine
CID 115119904
N'-methyl-1-(4-methylphenyl)-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563325
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
2,2-diethoxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 55247242
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
1-(2,4-difluorophenyl)-N'-methyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 107519684
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
1-(2-methylpropylamino)-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-ol
CID 115474925
1-(3-methoxyphenyl)-N'-methyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563312
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
1-[(2-fluorophenyl)methoxy]-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-ol
CID 110877328

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine?
The IUPAC name of 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine (CID 145473011) is 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine is C=C/C(C)=C\C(=C/C)OCC(N)CN(C)Cc1cccnc1.
What is the InChIKey of 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine?
The InChIKey is YLSASGXMLVZLDS-XNLKGXRVSA-N. The full InChI is InChI=1S/C18H27N3O/c1-5-15(3)10-18(6-2)22-14-17(19)13-21(4)12-16-8-7-9-20-11-16/h5-11,17H,1,12-14,19H2,2-4H3/b15-10-,18-6+.
What are the key properties of 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine?
1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine has a molecular weight of 301.43 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 145473011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).