2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide

C25H41N3O — CID 174198783

IUPAC2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N(C)Cc1cc(CCCCCCCNC)ccc1C=C
InChIInChI=1S/C25H41N3O/c1-6-8-15-24(25(29)27-4)28(5)20-23-19-21(16-17-22(23)7-2)14-12-10-9-11-13-18-26-3/h6-7,16-17,19,24,26H,1-2,8-15,18,20H2,3-5H3,(H,27,29)
InChIKeyUZBPJQUYHFBGHO-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.55
Rot. Bonds16

About 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide

2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide (PubChem CID 174198783) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
PubChem CID174198783
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N(C)Cc1cc(CCCCCCCNC)ccc1C=C
InChIInChI=1S/C25H41N3O/c1-6-8-15-24(25(29)27-4)28(5)20-23-19-21(16-17-22(23)7-2)14-12-10-9-11-13-18-26-3/h6-7,16-17,19,24,26H,1-2,8-15,18,20H2,3-5H3,(H,27,29)
InChIKeyUZBPJQUYHFBGHO-UHFFFAOYSA-N
XLogP4.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 170071284
2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 167257499
N-ethenyl-2-[[2-formyl-5-[(hydroxyamino)methyl]phenyl]methyl-methylamino]pentanamide
CID 169243530
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066
2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal
CID 174199805
N-methyl-N-[[4-[2-(methylamino)ethyl]phenyl]methyl]pent-4-en-1-amine
CID 105348315
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-methylpent-4-en-1-amine
CID 107455677
2-[(2-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide
CID 170074247
6-(3,4-dichlorophenyl)-N-methylhexan-1-amine
CID 65308866
2-(4-ethenyl-3-methoxyphenyl)-N-methylethanamine
CID 144546494
1-ethenyl-2,4-dipropylbenzene
CID 22033822

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The IUPAC name of 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide (CID 174198783) is 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The canonical SMILES for 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N(C)Cc1cc(CCCCCCCNC)ccc1C=C.
What is the InChIKey of 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The InChIKey is UZBPJQUYHFBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O/c1-6-8-15-24(25(29)27-4)28(5)20-23-19-21(16-17-22(23)7-2)14-12-10-9-11-13-18-26-3/h6-7,16-17,19,24,26H,1-2,8-15,18,20H2,3-5H3,(H,27,29).
What are the key properties of 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide has a molecular weight of 399.62 g/mol, XLogP of 4.55, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide is sourced from PubChem (CID 174198783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).