N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide

C26H30N4O — CID 142291239

IUPACN-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cnc(NC)c3ccccc23)c1
InChIInChI=1S/C26H30N4O/c1-5-30(6-2)16-15-28-26(31)21-12-11-19(3)20(17-21)13-14-22-18-29-25(27-4)24-10-8-7-9-23(22)24/h7-12,17-18H,5-6,15-16H2,1-4H3,(H,27,29)(H,28,31)
InChIKeyQTVBQULEWNXRCV-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.06
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide

N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide (PubChem CID 142291239) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide
PubChem CID142291239
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC NameN-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cnc(NC)c3ccccc23)c1
InChIInChI=1S/C26H30N4O/c1-5-30(6-2)16-15-28-26(31)21-12-11-19(3)20(17-21)13-14-22-18-29-25(27-4)24-10-8-7-9-23(22)24/h7-12,17-18H,5-6,15-16H2,1-4H3,(H,27,29)(H,28,31)
InChIKeyQTVBQULEWNXRCV-UHFFFAOYSA-N
XLogP4.06
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane
CID 142291113
3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 156555723
N-[2-(diethylamino)ethyl]-3-phenoxybenzamide
CID 12941795
N-[2-(diethylamino)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 78773962
2-amino-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide
CID 62156406
N-[2-(diethylamino)ethyl]-4-(1H-imidazol-2-yl)benzamide
CID 14664370
N-[2-(diethylamino)ethyl]-5-methylisoquinoline-3-carboxamide;ethane
CID 143617083
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
N-[2-(diethylamino)ethyl]-4-[6-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]pyrimidin-4-yl]benzamide
CID 11081863
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide (CID 142291239) is N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide is CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cnc(NC)c3ccccc23)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide?
The InChIKey is QTVBQULEWNXRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-5-30(6-2)16-15-28-26(31)21-12-11-19(3)20(17-21)13-14-22-18-29-25(27-4)24-10-8-7-9-23(22)24/h7-12,17-18H,5-6,15-16H2,1-4H3,(H,27,29)(H,28,31).
What are the key properties of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide?
N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide has a molecular weight of 414.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[1-(methylamino)isoquinolin-4-yl]ethynyl]benzamide is sourced from PubChem (CID 142291239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).