2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C21H29N3O2 — CID 143018487

IUPAC2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESC/C=C\C(=C/C)C1C(C#N)=C(COCCN)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H29N3O2/c1-5-7-14(6-2)19-15(12-23)17(13-26-9-8-22)24-16-10-21(3,4)11-18(25)20(16)19/h5-7,19,24H,8-11,13,22H2,1-4H3/b7-5-,14-6+
InChIKeyNKKMVRDLIUQUKB-CYMBIFCZSA-N
MW355.48 g/mol
LogP3.12
Rot. Bonds6

About 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 143018487) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID143018487
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESC/C=C\C(=C/C)C1C(C#N)=C(COCCN)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H29N3O2/c1-5-7-14(6-2)19-15(12-23)17(13-26-9-8-22)24-16-10-21(3,4)11-18(25)20(16)19/h5-7,19,24H,8-11,13,22H2,1-4H3/b7-5-,14-6+
InChIKeyNKKMVRDLIUQUKB-CYMBIFCZSA-N
XLogP3.12
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide
CID 143018519
2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane
CID 143246719
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one
CID 143246662
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018517
ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018491
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896080
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
CID 143018515

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 143018487) is 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is C/C=C\C(=C/C)C1C(C#N)=C(COCCN)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NKKMVRDLIUQUKB-CYMBIFCZSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-5-7-14(6-2)19-15(12-23)17(13-26-9-8-22)24-16-10-21(3,4)11-18(25)20(16)19/h5-7,19,24H,8-11,13,22H2,1-4H3/b7-5-,14-6+.
What are the key properties of 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 355.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 143018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).