N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide

C13H22N2O — CID 134567557

IUPACN-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide
SMILESC=C(/C(=C\C(C)=C/CCC)NC)N(C)C=O
InChIInChI=1S/C13H22N2O/c1-6-7-8-11(2)9-13(14-4)12(3)15(5)10-16/h8-10,14H,3,6-7H2,1-2,4-5H3/b11-8-,13-9+
InChIKeyLRBHFTIZLXGQFK-ZXXZFBTCSA-N
MW222.33 g/mol
LogP2.44
Rot. Bonds7

About N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide

N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide (PubChem CID 134567557) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide.

Molecular Properties

Compound NameN-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide
PubChem CID134567557
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide
SMILESC=C(/C(=C\C(C)=C/CCC)NC)N(C)C=O
InChIInChI=1S/C13H22N2O/c1-6-7-8-11(2)9-13(14-4)12(3)15(5)10-16/h8-10,14H,3,6-7H2,1-2,4-5H3/b11-8-,13-9+
InChIKeyLRBHFTIZLXGQFK-ZXXZFBTCSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide?
The IUPAC name of N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide (CID 134567557) is N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide.
What is the SMILES notation for N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide?
The canonical SMILES for N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide is C=C(/C(=C\C(C)=C/CCC)NC)N(C)C=O.
What is the InChIKey of N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide?
The InChIKey is LRBHFTIZLXGQFK-ZXXZFBTCSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-7-8-11(2)9-13(14-4)12(3)15(5)10-16/h8-10,14H,3,6-7H2,1-2,4-5H3/b11-8-,13-9+.
What are the key properties of N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide?
N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide has a molecular weight of 222.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3E,5Z)-5-methyl-3-(methylamino)nona-1,3,5-trien-2-yl]formamide is sourced from PubChem (CID 134567557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).