N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide

C13H22N2O — CID 174256332

IUPACN-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide
SMILESC=C/C=C\C(=C(/C)N(C)C)N(C=O)C(C)C
InChIInChI=1S/C13H22N2O/c1-7-8-9-13(12(4)14(5)6)15(10-16)11(2)3/h7-11H,1H2,2-6H3/b9-8-,13-12-
InChIKeyUGFQKBASFRYUNP-OZKAYXIQSA-N
MW222.33 g/mol
LogP2.39
Rot. Bonds6

About N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide

N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide (PubChem CID 174256332) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide
PubChem CID174256332
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide
SMILESC=C/C=C\C(=C(/C)N(C)C)N(C=O)C(C)C
InChIInChI=1S/C13H22N2O/c1-7-8-9-13(12(4)14(5)6)15(10-16)11(2)3/h7-11H,1H2,2-6H3/b9-8-,13-12-
InChIKeyUGFQKBASFRYUNP-OZKAYXIQSA-N
XLogP2.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide?
The IUPAC name of N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide (CID 174256332) is N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide.
What is the SMILES notation for N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide?
The canonical SMILES for N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide is C=C/C=C\C(=C(/C)N(C)C)N(C=O)C(C)C.
What is the InChIKey of N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide?
The InChIKey is UGFQKBASFRYUNP-OZKAYXIQSA-N. The full InChI is InChI=1S/C13H22N2O/c1-7-8-9-13(12(4)14(5)6)15(10-16)11(2)3/h7-11H,1H2,2-6H3/b9-8-,13-12-.
What are the key properties of N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide?
N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide has a molecular weight of 222.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-2-(dimethylamino)hepta-2,4,6-trien-3-yl]-N-propan-2-ylformamide is sourced from PubChem (CID 174256332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).