1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C16H24Cl2N2O2 — CID 95728687

IUPAC1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1c(Cl)cc(Cl)cc1CN1CCOC[C@@H](CN(C)C)C1
InChIInChI=1S/C16H24Cl2N2O2/c1-19(2)8-12-9-20(4-5-22-11-12)10-13-6-14(17)7-15(18)16(13)21-3/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m0/s1
InChIKeyOAJHMRQAYSYZQQ-LBPRGKRZSA-N
MW347.29 g/mol
LogP3.01
Rot. Bonds5

About 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 95728687) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID95728687
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1c(Cl)cc(Cl)cc1CN1CCOC[C@@H](CN(C)C)C1
InChIInChI=1S/C16H24Cl2N2O2/c1-19(2)8-12-9-20(4-5-22-11-12)10-13-6-14(17)7-15(18)16(13)21-3/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m0/s1
InChIKeyOAJHMRQAYSYZQQ-LBPRGKRZSA-N
XLogP3.01
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99946229
[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70785122
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 75438342
1-[1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 110022533
1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
CID 99936854
1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99927971
3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 95221791
N,N-dimethyl-1-[4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56914710
N,N-dimethyl-1-[(6R)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 95714202
N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56891183
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 99931690

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 95728687) is 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is COc1c(Cl)cc(Cl)cc1CN1CCOC[C@@H](CN(C)C)C1.
What is the InChIKey of 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is OAJHMRQAYSYZQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24Cl2N2O2/c1-19(2)8-12-9-20(4-5-22-11-12)10-13-6-14(17)7-15(18)16(13)21-3/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 347.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 95728687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).