(2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide

C24H27N3O5 — CID 143688188

IUPAC(2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
SMILESCCOCCn1c(=O)c(CN[C@@H](C)C(N)=O)cc2ccc(-c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C24H27N3O5/c1-3-30-9-8-27-20-11-16(17-6-7-21-22(12-17)32-14-31-21)4-5-18(20)10-19(24(27)29)13-26-15(2)23(25)28/h4-7,10-12,15,26H,3,8-9,13-14H2,1-2H3,(H2,25,28)/t15-/m0/s1
InChIKeyVTSRFNYOJAWFPZ-HNNXBMFYSA-N
MW437.50 g/mol
LogP2.40
Rot. Bonds9

About (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide

(2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide (PubChem CID 143688188) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
PubChem CID143688188
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
SMILESCCOCCn1c(=O)c(CN[C@@H](C)C(N)=O)cc2ccc(-c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C24H27N3O5/c1-3-30-9-8-27-20-11-16(17-6-7-21-22(12-17)32-14-31-21)4-5-18(20)10-19(24(27)29)13-26-15(2)23(25)28/h4-7,10-12,15,26H,3,8-9,13-14H2,1-2H3,(H2,25,28)/t15-/m0/s1
InChIKeyVTSRFNYOJAWFPZ-HNNXBMFYSA-N
XLogP2.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide with MolForge

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Related Compounds

(2S)-2-[[7-cyano-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
CID 143688133
2-[[7-(3-chlorophenoxy)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
CID 143687973
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide
CID 126490288
(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
CID 67427219
7-[(1-hydroxypropan-2-ylamino)methyl]-5-(2-piperidin-1-ylethyl)-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 126465957
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
N-(1,3-benzodioxol-5-yl)-2-[3-[(4-ethylanilino)methyl]-7-methoxy-2-oxoquinolin-1-yl]acetamide
CID 20922034
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide (CID 143688188) is (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide is CCOCCn1c(=O)c(CN[C@@H](C)C(N)=O)cc2ccc(-c3ccc4c(c3)OCO4)cc21.
What is the InChIKey of (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide?
The InChIKey is VTSRFNYOJAWFPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-3-30-9-8-27-20-11-16(17-6-7-21-22(12-17)32-14-31-21)4-5-18(20)10-19(24(27)29)13-26-15(2)23(25)28/h4-7,10-12,15,26H,3,8-9,13-14H2,1-2H3,(H2,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide?
(2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide has a molecular weight of 437.50 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(1,3-benzodioxol-5-yl)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide is sourced from PubChem (CID 143688188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).