(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine

C21H29N3O — CID 129476025

IUPAC(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESCOc1ccccc1CN1CCC[C@@H](N(C)Cc2ccccn2)CC1
InChIInChI=1S/C21H29N3O/c1-23(17-19-9-5-6-13-22-19)20-10-7-14-24(15-12-20)16-18-8-3-4-11-21(18)25-2/h3-6,8-9,11,13,20H,7,10,12,14-17H2,1-2H3/t20-/m1/s1
InChIKeyNNSDBTDZZKXWQN-HXUWFJFHSA-N
MW339.48 g/mol
LogP3.58
Rot. Bonds6

About (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine

(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine (PubChem CID 129476025) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
PubChem CID129476025
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESCOc1ccccc1CN1CCC[C@@H](N(C)Cc2ccccn2)CC1
InChIInChI=1S/C21H29N3O/c1-23(17-19-9-5-6-13-22-19)20-10-7-14-24(15-12-20)16-18-8-3-4-11-21(18)25-2/h3-6,8-9,11,13,20H,7,10,12,14-17H2,1-2H3/t20-/m1/s1
InChIKeyNNSDBTDZZKXWQN-HXUWFJFHSA-N
XLogP3.58
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129007714
5-[[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methyl]thiophene-3-carbonitrile
CID 129002543
4-N-[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172903250
(3R)-1-[(2-ethoxyphenyl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335431
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
(6-methoxypyridazin-3-yl)-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 128996392
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 42522390
N-methyl-N,7-bis(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 97451205
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
(3S)-1-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 96573404

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
The IUPAC name of (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine (CID 129476025) is (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine.
What is the SMILES notation for (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
The canonical SMILES for (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine is COc1ccccc1CN1CCC[C@@H](N(C)Cc2ccccn2)CC1.
What is the InChIKey of (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
The InChIKey is NNSDBTDZZKXWQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N3O/c1-23(17-19-9-5-6-13-22-19)20-10-7-14-24(15-12-20)16-18-8-3-4-11-21(18)25-2/h3-6,8-9,11,13,20H,7,10,12,14-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine has a molecular weight of 339.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine is sourced from PubChem (CID 129476025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).