N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide

C26H37N5O2 — CID 59840269

IUPACN,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(CCCCNC(=O)Nc2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C26H37N5O2/c1-3-31(4-2)25(32)23-10-8-18-30(20-23)17-6-5-16-28-26(33)29-24-13-11-21(12-14-24)22-9-7-15-27-19-22/h7,9,11-15,19,23H,3-6,8,10,16-18,20H2,1-2H3,(H2,28,29,33)
InChIKeyVSIXRQIUDLOQHA-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.23
Rot. Bonds10

About N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide

N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide (PubChem CID 59840269) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide
PubChem CID59840269
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC NameN,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(CCCCNC(=O)Nc2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C26H37N5O2/c1-3-31(4-2)25(32)23-10-8-18-30(20-23)17-6-5-16-28-26(33)29-24-13-11-21(12-14-24)22-9-7-15-27-19-22/h7,9,11-15,19,23H,3-6,8,10,16-18,20H2,1-2H3,(H2,28,29,33)
InChIKeyVSIXRQIUDLOQHA-UHFFFAOYSA-N
XLogP4.23
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide (CID 59840269) is N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(CCCCNC(=O)Nc2ccc(-c3cccnc3)cc2)C1.
What is the InChIKey of N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide?
The InChIKey is VSIXRQIUDLOQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-3-31(4-2)25(32)23-10-8-18-30(20-23)17-6-5-16-28-26(33)29-24-13-11-21(12-14-24)22-9-7-15-27-19-22/h7,9,11-15,19,23H,3-6,8,10,16-18,20H2,1-2H3,(H2,28,29,33).
What are the key properties of N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide?
N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[4-[(4-pyridin-3-ylphenyl)carbamoylamino]butyl]piperidine-3-carboxamide is sourced from PubChem (CID 59840269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).