1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane

C19H25NS — CID 46366576

IUPAC1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
SMILESCCc1ccc(CN2CCCCCC2c2cccs2)cc1
InChIInChI=1S/C19H25NS/c1-2-16-9-11-17(12-10-16)15-20-13-5-3-4-7-18(20)19-8-6-14-21-19/h6,8-12,14,18H,2-5,7,13,15H2,1H3
InChIKeyAKDVLIQYMKYUTQ-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.43
Rot. Bonds4

About 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane

1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane (PubChem CID 46366576) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
PubChem CID46366576
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
SMILESCCc1ccc(CN2CCCCCC2c2cccs2)cc1
InChIInChI=1S/C19H25NS/c1-2-16-9-11-17(12-10-16)15-20-13-5-3-4-7-18(20)19-8-6-14-21-19/h6,8-12,14,18H,2-5,7,13,15H2,1H3
InChIKeyAKDVLIQYMKYUTQ-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
1-butyl-2-thiophen-2-ylpiperidine
CID 102544362
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
1-butyl-2-thiophen-2-ylpyrrolidine
CID 102544357

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane (CID 46366576) is 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane is CCc1ccc(CN2CCCCCC2c2cccs2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane?
The InChIKey is AKDVLIQYMKYUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-2-16-9-11-17(12-10-16)15-20-13-5-3-4-7-18(20)19-8-6-14-21-19/h6,8-12,14,18H,2-5,7,13,15H2,1H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane?
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane has a molecular weight of 299.48 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 46366576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).