(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine

C25H41N7O2 — CID 164909291

IUPAC(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine
SMILESCC.Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O2.C5H8N4.C2H6/c19-16-7-3-4-8-17(16)23-18(22)21-13-9-15(10-14-21)20-11-5-1-2-6-12-20;6-3-1-2-4(7)9-5(3)8;1-2/h3-4,7-8,15H,1-2,5-6,9-14,19H2;1-2H,6H2,(H4,7,8,9);1-2H3
InChIKeyTUVSAGWRBQIYIR-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.96
Rot. Bonds2

About (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine

(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine (PubChem CID 164909291) has the molecular formula C25H41N7O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine.

Molecular Properties

Compound Name(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine
PubChem CID164909291
Molecular FormulaC25H41N7O2
Molecular Weight471.65 g/mol
Exact Mass471.33
IUPAC Name(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine
SMILESCC.Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O2.C5H8N4.C2H6/c19-16-7-3-4-8-17(16)23-18(22)21-13-9-15(10-14-21)20-11-5-1-2-6-12-20;6-3-1-2-4(7)9-5(3)8;1-2/h3-4,7-8,15H,1-2,5-6,9-14,19H2;1-2H,6H2,(H4,7,8,9);1-2H3
InChIKeyTUVSAGWRBQIYIR-UHFFFAOYSA-N
XLogP3.96
TPSA149.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine
CID 164908920
(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate
CID 164909292
(2-aminophenyl) 4-[ethyl(propyl)amino]piperidine-1-carboxylate;pyridine-2,3,6-triamine
CID 164909242
[2-[(6-amino-2-ethyl-3-pyridinyl)diazenyl]phenyl] 4-(1,4-oxazepan-4-yl)piperidine-1-carboxylate
CID 164908660
2-(2-methoxyphenyl)ethyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 6733175
1H-pyrazol-5-yl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 167405018
ethane;2-(2-methoxyphenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142232731
3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) cyclopropanecarboxylate;ethane
CID 164908912
(6-amino-2-pyridinyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 119999249
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
(6-amino-3-pyridinyl)-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 95026394
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine?
The IUPAC name of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine (CID 164909291) is (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine.
What is the SMILES notation for (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine?
The canonical SMILES for (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine is CC.Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine?
The InChIKey is TUVSAGWRBQIYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C5H8N4.C2H6/c19-16-7-3-4-8-17(16)23-18(22)21-13-9-15(10-14-21)20-11-5-1-2-6-12-20;6-3-1-2-4(7)9-5(3)8;1-2/h3-4,7-8,15H,1-2,5-6,9-14,19H2;1-2H,6H2,(H4,7,8,9);1-2H3.
What are the key properties of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine?
(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine has a molecular weight of 471.65 g/mol, XLogP of 3.96, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine is sourced from PubChem (CID 164909291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).