4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

C23H30N4O3 — CID 134277070

IUPAC4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
SMILESCCOc1ccnc(N)c1C#Cc1ccc(C(=O)NCC(O)CN(CC)CC)cc1
InChIInChI=1S/C23H30N4O3/c1-4-27(5-2)16-19(28)15-26-23(29)18-10-7-17(8-11-18)9-12-20-21(30-6-3)13-14-25-22(20)24/h7-8,10-11,13-14,19,28H,4-6,15-16H2,1-3H3,(H2,24,25)(H,26,29)
InChIKeyHPUPDEKZVNBPTB-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.89
Rot. Bonds9

About 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (PubChem CID 134277070) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
PubChem CID134277070
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
SMILESCCOc1ccnc(N)c1C#Cc1ccc(C(=O)NCC(O)CN(CC)CC)cc1
InChIInChI=1S/C23H30N4O3/c1-4-27(5-2)16-19(28)15-26-23(29)18-10-7-17(8-11-18)9-12-20-21(30-6-3)13-14-25-22(20)24/h7-8,10-11,13-14,19,28H,4-6,15-16H2,1-3H3,(H2,24,25)(H,26,29)
InChIKeyHPUPDEKZVNBPTB-UHFFFAOYSA-N
XLogP1.89
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276930
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide
CID 142291302
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 134276935
1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093021
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
CID 142291148
1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093023
1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159744608
5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
CID 134276716

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (CID 134277070) is 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is CCOc1ccnc(N)c1C#Cc1ccc(C(=O)NCC(O)CN(CC)CC)cc1.
What is the InChIKey of 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The InChIKey is HPUPDEKZVNBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-27(5-2)16-19(28)15-26-23(29)18-10-7-17(8-11-18)9-12-20-21(30-6-3)13-14-25-22(20)24/h7-8,10-11,13-14,19,28H,4-6,15-16H2,1-3H3,(H2,24,25)(H,26,29).
What are the key properties of 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134277070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).