[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone

C21H27N3O2 — CID 28954101

IUPAC[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1
InChIInChI=1S/C21H27N3O2/c1-26-15-12-22-20-10-9-19(16-23-20)21(25)24-13-5-8-18(11-14-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18H,5,8,11-15H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyQQJINPDLYRDFTO-GOSISDBHSA-N
MW353.47 g/mol
LogP3.55
Rot. Bonds6

About [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone

[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone (PubChem CID 28954101) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone.

Molecular Properties

Compound Name[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
PubChem CID28954101
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1
InChIInChI=1S/C21H27N3O2/c1-26-15-12-22-20-10-9-19(16-23-20)21(25)24-13-5-8-18(11-14-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18H,5,8,11-15H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyQQJINPDLYRDFTO-GOSISDBHSA-N
XLogP3.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 95215160
N,N-dimethyl-2-[[5-[(4S)-4-phenylazepane-1-carbonyl]-2-pyridinyl]amino]acetamide
CID 95206898
[6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45224913
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone
CID 118183032
[4-(2-fluorophenyl)piperazin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone
CID 109152902
[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95218046
[6-(3-methoxypropylamino)-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 146153252
[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45229742
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45173718
[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95205942
[6-(3-methoxyphenyl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56864623
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone?
The IUPAC name of [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone (CID 28954101) is [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone.
What is the SMILES notation for [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone?
The canonical SMILES for [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone is COCCNc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1.
What is the InChIKey of [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone?
The InChIKey is QQJINPDLYRDFTO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-15-12-22-20-10-9-19(16-23-20)21(25)24-13-5-8-18(11-14-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18H,5,8,11-15H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone?
[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone is sourced from PubChem (CID 28954101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).