2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate

C18H25N3O2 — CID 10591445

IUPAC2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate
SMILESN#CCCOC(=O)C1(c2ccccc2)CCN(CCCN)CC1
InChIInChI=1S/C18H25N3O2/c19-10-4-12-21-13-8-18(9-14-21,16-6-2-1-3-7-16)17(22)23-15-5-11-20/h1-3,6-7H,4-5,8-10,12-15,19H2
InChIKeyOKDYFAJYBCIODJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.83
Rot. Bonds7

About 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate

2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate (PubChem CID 10591445) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate
PubChem CID10591445
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate
SMILESN#CCCOC(=O)C1(c2ccccc2)CCN(CCCN)CC1
InChIInChI=1S/C18H25N3O2/c19-10-4-12-21-13-8-18(9-14-21,16-6-2-1-3-7-16)17(22)23-15-5-11-20/h1-3,6-7H,4-5,8-10,12-15,19H2
InChIKeyOKDYFAJYBCIODJ-UHFFFAOYSA-N
XLogP1.83
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate
CID 97215021
2-pyrrolidin-1-ylethyl 4-phenylpiperidine-4-carboxylate
CID 20511851
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
6-(4-phenylpiperidin-1-yl)hexyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264328
butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol
CID 67627243
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
3-(4,4-diphenylpiperidin-1-yl)propan-1-amine;propan-1-amine
CID 19079346
1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
1-(3-aminopropyl)-4-phenylpiperidine-4-carbaldehyde;dihydrochloride
CID 138397800
2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57058989
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile
CID 21418258

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate (CID 10591445) is 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate is N#CCCOC(=O)C1(c2ccccc2)CCN(CCCN)CC1.
What is the InChIKey of 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is OKDYFAJYBCIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-10-4-12-21-13-8-18(9-14-21,16-6-2-1-3-7-16)17(22)23-15-5-11-20/h1-3,6-7H,4-5,8-10,12-15,19H2.
What are the key properties of 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate?
2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10591445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).