1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide

C16H21ClN4O — CID 145422975

IUPAC1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide
SMILESCNC(C)NC(=O)C1CCCCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H21ClN4O/c1-11(19-2)20-16(22)15-5-3-4-8-21(15)13-7-6-12(10-18)14(17)9-13/h6-7,9,11,15,19H,3-5,8H2,1-2H3,(H,20,22)
InChIKeyVXSMHLKSNDANKM-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.25
Rot. Bonds4

About 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide

1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide (PubChem CID 145422975) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide
PubChem CID145422975
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide
SMILESCNC(C)NC(=O)C1CCCCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H21ClN4O/c1-11(19-2)20-16(22)15-5-3-4-8-21(15)13-7-6-12(10-18)14(17)9-13/h6-7,9,11,15,19H,3-5,8H2,1-2H3,(H,20,22)
InChIKeyVXSMHLKSNDANKM-UHFFFAOYSA-N
XLogP2.25
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide (CID 145422975) is 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide is CNC(C)NC(=O)C1CCCCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide?
The InChIKey is VXSMHLKSNDANKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-11(19-2)20-16(22)15-5-3-4-8-21(15)13-7-6-12(10-18)14(17)9-13/h6-7,9,11,15,19H,3-5,8H2,1-2H3,(H,20,22).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide?
1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide has a molecular weight of 320.82 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-N-[1-(methylamino)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 145422975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).