(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

C25H29NO4 — CID 170161523

IUPAC(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H25N.C4H4O4/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;5-3(6)1-2-4(7)8/h5-7,9-14H,16-17H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b9-5+;2-1-
InChIKeyYYIQQLATUINCMP-WPIPMVJHSA-N
MW407.51 g/mol
LogP4.59
Rot. Bonds6

About (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (PubChem CID 170161523) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
PubChem CID170161523
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H25N.C4H4O4/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;5-3(6)1-2-4(7)8/h5-7,9-14H,16-17H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b9-5+;2-1-
InChIKeyYYIQQLATUINCMP-WPIPMVJHSA-N
XLogP4.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
CID 71296891
azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 87544603
(E)-N-[[5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalen-1-yl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 169438931
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
CID 131674219
(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide
CID 161241555
N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
CID 11232393
2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol
CID 90735293
N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 73447806
1,1-dideuterio-N-[dideuterio(naphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 91135010
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
CID 15552365
(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 45262810

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (CID 170161523) is (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The InChIKey is YYIQQLATUINCMP-WPIPMVJHSA-N. The full InChI is InChI=1S/C21H25N.C4H4O4/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;5-3(6)1-2-4(7)8/h5-7,9-14H,16-17H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b9-5+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine has a molecular weight of 407.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is sourced from PubChem (CID 170161523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).