2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde

C21H27N3O3 — CID 167300720

IUPAC2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde
SMILESCNc1ccc(Nc2ccc(N3CC(C)(OC)C3)cc2C)cc1OCC=O
InChIInChI=1S/C21H27N3O3/c1-15-11-17(24-13-21(2,14-24)26-4)6-8-18(15)23-16-5-7-19(22-3)20(12-16)27-10-9-25/h5-9,11-12,22-23H,10,13-14H2,1-4H3
InChIKeyAQAKLSUWGAZVBP-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.58
Rot. Bonds8

About 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde

2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde (PubChem CID 167300720) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde
PubChem CID167300720
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde
SMILESCNc1ccc(Nc2ccc(N3CC(C)(OC)C3)cc2C)cc1OCC=O
InChIInChI=1S/C21H27N3O3/c1-15-11-17(24-13-21(2,14-24)26-4)6-8-18(15)23-16-5-7-19(22-3)20(12-16)27-10-9-25/h5-9,11-12,22-23H,10,13-14H2,1-4H3
InChIKeyAQAKLSUWGAZVBP-UHFFFAOYSA-N
XLogP3.58
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445
2-[2-(methylamino)-5-propan-2-ylphenoxy]acetaldehyde
CID 178062339
N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide
CID 167300208
ethane;2-[2-(methylamino)phenoxy]acetaldehyde
CID 142381629
2-[4-bromo-2-(methylamino)phenoxy]acetaldehyde
CID 177054962
7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
CID 167300352
2-[4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylphenyl]ethanamine
CID 107395907
4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid
CID 107393006
8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167300313
1-N-(4-fluoro-3-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 114837165
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine
CID 24623423
[5-(ethylamino)-2-(methylamino)phenyl] formate
CID 143766620

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde?
The IUPAC name of 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde (CID 167300720) is 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde.
What is the SMILES notation for 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde?
The canonical SMILES for 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde is CNc1ccc(Nc2ccc(N3CC(C)(OC)C3)cc2C)cc1OCC=O.
What is the InChIKey of 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde?
The InChIKey is AQAKLSUWGAZVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-11-17(24-13-21(2,14-24)26-4)6-8-18(15)23-16-5-7-19(22-3)20(12-16)27-10-9-25/h5-9,11-12,22-23H,10,13-14H2,1-4H3.
What are the key properties of 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde?
2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde has a molecular weight of 369.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde is sourced from PubChem (CID 167300720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).