1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine

C23H33N3O2 — CID 163367052

IUPAC1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine
SMILESCCOc1cccc(CNCc2ccnc(N3CCCCCC3)c2)c1OCC
InChIInChI=1S/C23H33N3O2/c1-3-27-21-11-9-10-20(23(21)28-4-2)18-24-17-19-12-13-25-22(16-19)26-14-7-5-6-8-15-26/h9-13,16,24H,3-8,14-15,17-18H2,1-2H3
InChIKeyNPFOROKTFFERLX-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.55
Rot. Bonds9

About 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine

1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine (PubChem CID 163367052) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine
PubChem CID163367052
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine
SMILESCCOc1cccc(CNCc2ccnc(N3CCCCCC3)c2)c1OCC
InChIInChI=1S/C23H33N3O2/c1-3-27-21-11-9-10-20(23(21)28-4-2)18-24-17-19-12-13-25-22(16-19)26-14-7-5-6-8-15-26/h9-13,16,24H,3-8,14-15,17-18H2,1-2H3
InChIKeyNPFOROKTFFERLX-UHFFFAOYSA-N
XLogP4.55
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine with MolForge

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Related Compounds

1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1H-indol-4-ylmethyl)methanamine
CID 119125461
N-[(2-methoxy-6-methylphenyl)methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 163366731
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propan-1-amine
CID 62285745
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)methanamine
CID 47030593
2-methoxy-5-[[(2-piperidin-1-yl-4-pyridinyl)methylamino]methyl]phenol
CID 163366722
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine
CID 119125453
4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile
CID 119125452
2-ethoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 52557964
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111564365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine (CID 163367052) is 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine is CCOc1cccc(CNCc2ccnc(N3CCCCCC3)c2)c1OCC.
What is the InChIKey of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine?
The InChIKey is NPFOROKTFFERLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-3-27-21-11-9-10-20(23(21)28-4-2)18-24-17-19-12-13-25-22(16-19)26-14-7-5-6-8-15-26/h9-13,16,24H,3-8,14-15,17-18H2,1-2H3.
What are the key properties of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine?
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine has a molecular weight of 383.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 163367052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).