(3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene

C23H37NO3S — CID 172606966

IUPAC(3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene
SMILESC=C(/C=C\C(=C)N(C)CCOC)C(C)C.CC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H23NO.C10H14O2S/c1-11(2)12(3)7-8-13(4)14(5)9-10-15-6;1-8(2)9-4-6-10(7-5-9)13(3,11)12/h7-8,11H,3-4,9-10H2,1-2,5-6H3;4-8H,1-3H3/b8-7-;
InChIKeyZLFXCPCNKDIKKI-CFYXSCKTSA-N
MW407.62 g/mol
LogP5.06
Rot. Bonds9

About (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene

(3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene (PubChem CID 172606966) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name(3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene
PubChem CID172606966
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name(3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene
SMILESC=C(/C=C\C(=C)N(C)CCOC)C(C)C.CC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H23NO.C10H14O2S/c1-11(2)12(3)7-8-13(4)14(5)9-10-15-6;1-8(2)9-4-6-10(7-5-9)13(3,11)12/h7-8,11H,3-4,9-10H2,1-2,5-6H3;4-8H,1-3H3/b8-7-;
InChIKeyZLFXCPCNKDIKKI-CFYXSCKTSA-N
XLogP5.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal
CID 123598373
2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol
CID 56805727
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium
CID 6991958
4-methoxy-N,2-dimethyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 105044402
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
2-(2-methoxyethylamino)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 119704976
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 42946005
N'-(2-methoxyethyl)-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 55172472
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
3-methoxy-1-(4-propan-2-ylphenyl)propan-1-ol
CID 62607398

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene?
The IUPAC name of (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene (CID 172606966) is (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene.
What is the SMILES notation for (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene?
The canonical SMILES for (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene is C=C(/C=C\C(=C)N(C)CCOC)C(C)C.CC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene?
The InChIKey is ZLFXCPCNKDIKKI-CFYXSCKTSA-N. The full InChI is InChI=1S/C13H23NO.C10H14O2S/c1-11(2)12(3)7-8-13(4)14(5)9-10-15-6;1-8(2)9-4-6-10(7-5-9)13(3,11)12/h7-8,11H,3-4,9-10H2,1-2,5-6H3;4-8H,1-3H3/b8-7-;.
What are the key properties of (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene?
(3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene has a molecular weight of 407.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(2-methoxyethyl)-N,6-dimethyl-5-methylidenehepta-1,3-dien-2-amine;1-methylsulfonyl-4-propan-2-ylbenzene is sourced from PubChem (CID 172606966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).