(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate

C18H27N3O2 — CID 164909292

IUPAC(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate
SMILESNc1ccccc1OC(=O)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O2/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/h3-4,7-8,15H,1-2,5-6,9-14,19H2
InChIKeyMESRBRFQILKNFY-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.11
Rot. Bonds2

About (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate

(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate (PubChem CID 164909292) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate
PubChem CID164909292
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate
SMILESNc1ccccc1OC(=O)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O2/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/h3-4,7-8,15H,1-2,5-6,9-14,19H2
InChIKeyMESRBRFQILKNFY-UHFFFAOYSA-N
XLogP3.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate;ethane;pyridine-2,3,6-triamine
CID 164909291
(2-aminophenyl) 4-morpholin-4-ylpiperidine-1-carboxylate;pyridine-2,3,6-triamine
CID 164908920
2-(2-methoxyphenyl)ethyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 6733175
1H-pyrazol-5-yl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 167405018
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
2-amino-2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119843387
ethane;2-(2-methoxyphenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142232731
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
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?
The IUPAC name of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate (CID 164909292) is (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate?
The canonical SMILES for (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate is Nc1ccccc1OC(=O)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate?
The InChIKey is MESRBRFQILKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/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/h3-4,7-8,15H,1-2,5-6,9-14,19H2.
What are the key properties of (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate?
(2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 4-(azepan-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 164909292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).