1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone

C18H26N2O3 — CID 97093585

IUPAC1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2cccc3c2OCCCO3)[C@@H](C)C1
InChIInChI=1S/C18H26N2O3/c1-13-12-20(14(2)21)8-7-16(13)19-11-15-5-3-6-17-18(15)23-10-4-9-22-17/h3,5-6,13,16,19H,4,7-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyIRMACDRYYWIIHA-BBRMVZONSA-N
MW318.42 g/mol
LogP2.19
Rot. Bonds3

About 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone

1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093585) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
PubChem CID97093585
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2cccc3c2OCCCO3)[C@@H](C)C1
InChIInChI=1S/C18H26N2O3/c1-13-12-20(14(2)21)8-7-16(13)19-11-15-5-3-6-17-18(15)23-10-4-9-22-17/h3,5-6,13,16,19H,4,7-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyIRMACDRYYWIIHA-BBRMVZONSA-N
XLogP2.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093592
cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97026978
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43583512
1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093544
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093534
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513589
(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
CID 97030669

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone (CID 97093585) is 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](NCc2cccc3c2OCCCO3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is IRMACDRYYWIIHA-BBRMVZONSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-12-20(14(2)21)8-7-16(13)19-11-15-5-3-6-17-18(15)23-10-4-9-22-17/h3,5-6,13,16,19H,4,7-12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).