N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide

C22H24N2O4 — CID 24761210

IUPACN-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCCOCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C22H24N2O4/c1-3-27-14-6-13-23-21(25)17-11-9-16(10-12-17)15-20-22(26)24(2)18-7-4-5-8-19(18)28-20/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,25)/b20-15-
InChIKeyGTSQSUNESPPOPK-HKWRFOASSA-N
MW380.44 g/mol
LogP3.24
Rot. Bonds7

About N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide

N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (PubChem CID 24761210) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
PubChem CID24761210
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCCOCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C22H24N2O4/c1-3-27-14-6-13-23-21(25)17-11-9-16(10-12-17)15-20-22(26)24(2)18-7-4-5-8-19(18)28-20/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,25)/b20-15-
InChIKeyGTSQSUNESPPOPK-HKWRFOASSA-N
XLogP3.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
N-(3-(4-((4-(3,4-Dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)acetamide
CID 114904
GR-103691
CID 4302960
Mazapertine
CID 60820
Azd-9977
CID 118599727
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
Ncgc607
CID 46943210
Salverine
CID 65585
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 10430183
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino}-N,N-dimethylbenzamide
CID 10572854
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (CID 24761210) is N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is CCOCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The InChIKey is GTSQSUNESPPOPK-HKWRFOASSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-27-14-6-13-23-21(25)17-11-9-16(10-12-17)15-20-22(26)24(2)18-7-4-5-8-19(18)28-20/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,25)/b20-15-.
What are the key properties of N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide has a molecular weight of 380.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 24761210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).