N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine

C26H35FN2O — CID 166958077

IUPACN-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine
SMILESCCN(c1cc(-c2ccc(CN3CC[C@H](F)C3)cc2)cc(C)c1C)C1CCOCC1
InChIInChI=1S/C26H35FN2O/c1-4-29(25-10-13-30-14-11-25)26-16-23(15-19(2)20(26)3)22-7-5-21(6-8-22)17-28-12-9-24(27)18-28/h5-8,15-16,24-25H,4,9-14,17-18H2,1-3H3/t24-/m0/s1
InChIKeyKJZZTBJERSHMJR-DEOSSOPVSA-N
MW410.58 g/mol
LogP5.52
Rot. Bonds6

About N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine

N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine (PubChem CID 166958077) has the molecular formula C26H35FN2O and a molecular weight of 410.58 g/mol. Its IUPAC name is N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine.

Molecular Properties

Compound NameN-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine
PubChem CID166958077
Molecular FormulaC26H35FN2O
Molecular Weight410.58 g/mol
Exact Mass410.27
IUPAC NameN-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine
SMILESCCN(c1cc(-c2ccc(CN3CC[C@H](F)C3)cc2)cc(C)c1C)C1CCOCC1
InChIInChI=1S/C26H35FN2O/c1-4-29(25-10-13-30-14-11-25)26-16-23(15-19(2)20(26)3)22-7-5-21(6-8-22)17-28-12-9-24(27)18-28/h5-8,15-16,24-25H,4,9-14,17-18H2,1-3H3/t24-/m0/s1
InChIKeyKJZZTBJERSHMJR-DEOSSOPVSA-N
XLogP5.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-methylbenzamide
CID 70874928
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide
CID 126487192
3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 156547496
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]benzamide
CID 135369505
CID 144610773
CID 144610773
N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 166778017
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
CID 175138234
N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 76902142
N-[5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]-N-ethylcyclopropanecarboxamide
CID 170243335
N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 165394769
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide
CID 170420540

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine?
The IUPAC name of N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine (CID 166958077) is N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine.
What is the SMILES notation for N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine?
The canonical SMILES for N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine is CCN(c1cc(-c2ccc(CN3CC[C@H](F)C3)cc2)cc(C)c1C)C1CCOCC1.
What is the InChIKey of N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine?
The InChIKey is KJZZTBJERSHMJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35FN2O/c1-4-29(25-10-13-30-14-11-25)26-16-23(15-19(2)20(26)3)22-7-5-21(6-8-22)17-28-12-9-24(27)18-28/h5-8,15-16,24-25H,4,9-14,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine?
N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine has a molecular weight of 410.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[5-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-2,3-dimethylphenyl]oxan-4-amine is sourced from PubChem (CID 166958077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).