3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde

C28H40N2O3 — CID 155215829

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde
SMILESC=C(OC(C)(C)C)N1CCC(C#Cc2cc(C=O)c(C)c(N(CC)C3CCOCC3)c2)CC1
InChIInChI=1S/C28H40N2O3/c1-7-30(26-12-16-32-17-13-26)27-19-24(18-25(20-31)21(27)2)9-8-23-10-14-29(15-11-23)22(3)33-28(4,5)6/h18-20,23,26H,3,7,10-17H2,1-2,4-6H3
InChIKeyMRADBZXQDRLPFI-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.16
Rot. Bonds6

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde

3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde (PubChem CID 155215829) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde
PubChem CID155215829
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde
SMILESC=C(OC(C)(C)C)N1CCC(C#Cc2cc(C=O)c(C)c(N(CC)C3CCOCC3)c2)CC1
InChIInChI=1S/C28H40N2O3/c1-7-30(26-12-16-32-17-13-26)27-19-24(18-25(20-31)21(27)2)9-8-23-10-14-29(15-11-23)22(3)33-28(4,5)6/h18-20,23,26H,3,7,10-17H2,1-2,4-6H3
InChIKeyMRADBZXQDRLPFI-UHFFFAOYSA-N
XLogP5.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
CID 90101421
N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 163843077
N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine
CID 145419941
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethynyl]benzamide
CID 90143767
methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate
CID 144610546
N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 144981269
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide
CID 90143660
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
CID 158871601
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane
CID 144610605

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde (CID 155215829) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde is C=C(OC(C)(C)C)N1CCC(C#Cc2cc(C=O)c(C)c(N(CC)C3CCOCC3)c2)CC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde?
The InChIKey is MRADBZXQDRLPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-7-30(26-12-16-32-17-13-26)27-19-24(18-25(20-31)21(27)2)9-8-23-10-14-29(15-11-23)22(3)33-28(4,5)6/h18-20,23,26H,3,7,10-17H2,1-2,4-6H3.
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde?
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde has a molecular weight of 452.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde is sourced from PubChem (CID 155215829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).