N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C20H20N4O4 — CID 55729428

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESN#Cc1cccnc1NCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N4O4/c21-13-15-2-1-7-23-20(15)24-9-8-22-19(26)6-4-16(25)14-3-5-17-18(12-14)28-11-10-27-17/h1-3,5,7,12H,4,6,8-11H2,(H,22,26)(H,23,24)
InChIKeySNJYZVOMZZUAII-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.92
Rot. Bonds8

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 55729428) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID55729428
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESN#Cc1cccnc1NCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N4O4/c21-13-15-2-1-7-23-20(15)24-9-8-22-19(26)6-4-16(25)14-3-5-17-18(12-14)28-11-10-27-17/h1-3,5,7,12H,4,6,8-11H2,(H,22,26)(H,23,24)
InChIKeySNJYZVOMZZUAII-UHFFFAOYSA-N
XLogP1.92
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 51155427
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
5-(4-bromophenyl)-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]pentanamide
CID 55840184
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
N-[2-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55727986
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 154861528
N-benzyl-3-[(3-cyano-2-pyridinyl)amino]propanamide
CID 133279511
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
CID 51151559
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 18118830
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(N-methylanilino)butyl]-4-oxobutanamide
CID 60566089

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 55729428) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is N#Cc1cccnc1NCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is SNJYZVOMZZUAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c21-13-15-2-1-7-23-20(15)24-9-8-22-19(26)6-4-16(25)14-3-5-17-18(12-14)28-11-10-27-17/h1-3,5,7,12H,4,6,8-11H2,(H,22,26)(H,23,24).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 380.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 55729428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).