acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide

C26H40N6O — CID 144547241

IUPACacetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide
SMILESC#C.C#C.C/N=C(\C)N.CC.CNCCn1cc(-c2ccc3c(c2)CCCN3C(C)=O)cn1
InChIInChI=1S/C17H22N4O.C3H8N2.C2H6.2C2H2/c1-13(22)21-8-3-4-15-10-14(5-6-17(15)21)16-11-19-20(12-16)9-7-18-2;1-3(4)5-2;3*1-2/h5-6,10-12,18H,3-4,7-9H2,1-2H3;1-2H3,(H2,4,5);1-2H3;2*1-2H
InChIKeyBKNWCOUGJSXRFL-UHFFFAOYSA-N
MW452.65 g/mol
LogP3.59
Rot. Bonds4

About acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide

acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide (PubChem CID 144547241) has the molecular formula C26H40N6O and a molecular weight of 452.65 g/mol. Its IUPAC name is acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide.

Molecular Properties

Compound Nameacetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide
PubChem CID144547241
Molecular FormulaC26H40N6O
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Nameacetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide
SMILESC#C.C#C.C/N=C(\C)N.CC.CNCCn1cc(-c2ccc3c(c2)CCCN3C(C)=O)cn1
InChIInChI=1S/C17H22N4O.C3H8N2.C2H6.2C2H2/c1-13(22)21-8-3-4-15-10-14(5-6-17(15)21)16-11-19-20(12-16)9-7-18-2;1-3(4)5-2;3*1-2/h5-6,10-12,18H,3-4,7-9H2,1-2H3;1-2H3,(H2,4,5);1-2H3;2*1-2H
InChIKeyBKNWCOUGJSXRFL-UHFFFAOYSA-N
XLogP3.59
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]ethanamine
CID 147895995
N-[5-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyridinyl]acetamide
CID 139019291
5-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-(3-hydroxyprop-1-en-2-yl)pyridine-2-carboxamide
CID 135265998
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]-N-(2-hydroxyethyl)acetamide
CID 129145256
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
3-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]-N-(2-hydroxyethyl)propanamide
CID 129145248
1-[6-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 83967651
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(methylamino)ethanone
CID 82118496
1-[2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-4-(pyridin-3-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 77457228
3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)carbamoylamino]propanoic acid
CID 122078494
1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-3-ylmethyl)benzamide;molecular hydrogen
CID 153360984

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
The IUPAC name of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide (CID 144547241) is acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide.
What is the SMILES notation for acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
The canonical SMILES for acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide is C#C.C#C.C/N=C(\C)N.CC.CNCCn1cc(-c2ccc3c(c2)CCCN3C(C)=O)cn1.
What is the InChIKey of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
The InChIKey is BKNWCOUGJSXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.C3H8N2.C2H6.2C2H2/c1-13(22)21-8-3-4-15-10-14(5-6-17(15)21)16-11-19-20(12-16)9-7-18-2;1-3(4)5-2;3*1-2/h5-6,10-12,18H,3-4,7-9H2,1-2H3;1-2H3,(H2,4,5);1-2H3;2*1-2H.
What are the key properties of acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide?
acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide has a molecular weight of 452.65 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;1-[6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;N'-methylethanimidamide is sourced from PubChem (CID 144547241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).