(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate

C21H25N3O4 — CID 59862363

IUPAC(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1cncc(OC(=O)N2CCCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O4/c1-27-20(25)18-14-19(16-22-15-18)28-21(26)24-10-5-9-23(12-13-24)11-8-17-6-3-2-4-7-17/h2-4,6-7,14-16H,5,8-13H2,1H3
InChIKeyXWKMGODQASWPLK-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.62
Rot. Bonds5

About (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate

(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate (PubChem CID 59862363) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
PubChem CID59862363
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1cncc(OC(=O)N2CCCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O4/c1-27-20(25)18-14-19(16-22-15-18)28-21(26)24-10-5-9-23(12-13-24)11-8-17-6-3-2-4-7-17/h2-4,6-7,14-16H,5,8-13H2,1H3
InChIKeyXWKMGODQASWPLK-UHFFFAOYSA-N
XLogP2.62
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate
CID 10114221
5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid
CID 59143945
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
[5-(2-hydroxyethylcarbamoyl)-3-pyridinyl] 3-(2-phenylethyl)piperidine-1-carboxylate
CID 59862428
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55719269
phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate
CID 126841696
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate (CID 59862363) is (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate is COC(=O)c1cncc(OC(=O)N2CCCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XWKMGODQASWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-20(25)18-14-19(16-22-15-18)28-21(26)24-10-5-9-23(12-13-24)11-8-17-6-3-2-4-7-17/h2-4,6-7,14-16H,5,8-13H2,1H3.
What are the key properties of (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59862363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).