4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile

C14H18ClN3 — CID 114508027

IUPAC4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile
SMILESCCC1CNCCC1(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3/c1-2-11-9-17-7-6-14(11,10-16)18-13-5-3-4-12(15)8-13/h3-5,8,11,17-18H,2,6-7,9H2,1H3
InChIKeyPBNKIFWPRHLIKO-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.03
Rot. Bonds3

About 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile

4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile (PubChem CID 114508027) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile
PubChem CID114508027
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile
SMILESCCC1CNCCC1(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3/c1-2-11-9-17-7-6-14(11,10-16)18-13-5-3-4-12(15)8-13/h3-5,8,11,17-18H,2,6-7,9H2,1H3
InChIKeyPBNKIFWPRHLIKO-UHFFFAOYSA-N
XLogP3.03
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile (CID 114508027) is 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile is CCC1CNCCC1(C#N)Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
The InChIKey is PBNKIFWPRHLIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-2-11-9-17-7-6-14(11,10-16)18-13-5-3-4-12(15)8-13/h3-5,8,11,17-18H,2,6-7,9H2,1H3.
What are the key properties of 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile?
4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile has a molecular weight of 263.77 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-3-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 114508027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).