N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone

C29H44N2O2 — CID 143712265

IUPACN,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone
SMILESC=C(/C=C\C)/C(=C/C=C\C)C(=C)OC.C=C(C)Nc1cccc(C(C)=O)c1.CCCN(C)C
InChIInChI=1S/C13H18O.C11H13NO.C5H13N/c1-6-8-10-13(12(4)14-5)11(3)9-7-2;1-8(2)12-11-6-4-5-10(7-11)9(3)13;1-4-5-6(2)3/h6-10H,3-4H2,1-2,5H3;4-7,12H,1H2,2-3H3;4-5H2,1-3H3/b8-6-,9-7-,13-10-;;
InChIKeyJUQFYYVMGMGNSF-RCXAKHAZSA-N
MW452.68 g/mol
LogP7.57
Rot. Bonds10

About N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone

N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone (PubChem CID 143712265) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone.

Molecular Properties

Compound NameN,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone
PubChem CID143712265
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC NameN,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone
SMILESC=C(/C=C\C)/C(=C/C=C\C)C(=C)OC.C=C(C)Nc1cccc(C(C)=O)c1.CCCN(C)C
InChIInChI=1S/C13H18O.C11H13NO.C5H13N/c1-6-8-10-13(12(4)14-5)11(3)9-7-2;1-8(2)12-11-6-4-5-10(7-11)9(3)13;1-4-5-6(2)3/h6-10H,3-4H2,1-2,5H3;4-7,12H,1H2,2-3H3;4-5H2,1-3H3/b8-6-,9-7-,13-10-;;
InChIKeyJUQFYYVMGMGNSF-RCXAKHAZSA-N
XLogP7.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.57
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone?
The IUPAC name of N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone (CID 143712265) is N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone.
What is the SMILES notation for N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone?
The canonical SMILES for N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone is C=C(/C=C\C)/C(=C/C=C\C)C(=C)OC.C=C(C)Nc1cccc(C(C)=O)c1.CCCN(C)C.
What is the InChIKey of N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone?
The InChIKey is JUQFYYVMGMGNSF-RCXAKHAZSA-N. The full InChI is InChI=1S/C13H18O.C11H13NO.C5H13N/c1-6-8-10-13(12(4)14-5)11(3)9-7-2;1-8(2)12-11-6-4-5-10(7-11)9(3)13;1-4-5-6(2)3/h6-10H,3-4H2,1-2,5H3;4-7,12H,1H2,2-3H3;4-5H2,1-3H3/b8-6-,9-7-,13-10-;;.
What are the key properties of N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone?
N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone has a molecular weight of 452.68 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-1-amine;(2Z,4Z,7Z)-5-(1-methoxyethenyl)-6-methylidenenona-2,4,7-triene;1-[3-(prop-1-en-2-ylamino)phenyl]ethanone is sourced from PubChem (CID 143712265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).