N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine

C22H31N3O — CID 131943317

IUPACN,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(CN2CCCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H31N3O/c1-23(2)17-18-26-22-11-9-20(10-12-22)19-24-13-6-14-25(16-15-24)21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3
InChIKeyAKPMABKNDYLTNV-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.34
Rot. Bonds7

About N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine (PubChem CID 131943317) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine
PubChem CID131943317
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(CN2CCCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H31N3O/c1-23(2)17-18-26-22-11-9-20(10-12-22)19-24-13-6-14-25(16-15-24)21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3
InChIKeyAKPMABKNDYLTNV-UHFFFAOYSA-N
XLogP3.34
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
2-[4-(4-benzylpiperidin-1-yl)phenoxy]-N,N-dimethylethanamine
CID 110452589
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
N,N-dimethyl-2-(4-morpholin-4-ylphenoxy)ethanamine
CID 82538142
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenoxy]-N,N-dimethylethanamine
CID 77096751
(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
CID 125161827
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine (CID 131943317) is N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine is CN(C)CCOc1ccc(CN2CCCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine?
The InChIKey is AKPMABKNDYLTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-23(2)17-18-26-22-11-9-20(10-12-22)19-24-13-6-14-25(16-15-24)21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine has a molecular weight of 353.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine is sourced from PubChem (CID 131943317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).