1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea

C20H27N5O — CID 46831061

IUPAC1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H27N5O/c26-20(22-12-4-7-15-25-13-5-1-6-14-25)24-17-9-10-19(23-16-17)18-8-2-3-11-21-18/h2-3,8-11,16H,1,4-7,12-15H2,(H2,22,24,26)
InChIKeySLMFOVKWAUVQPC-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.53
Rot. Bonds7

About 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea

1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea (PubChem CID 46831061) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea
PubChem CID46831061
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C20H27N5O/c26-20(22-12-4-7-15-25-13-5-1-6-14-25)24-17-9-10-19(23-16-17)18-8-2-3-11-21-18/h2-3,8-11,16H,1,4-7,12-15H2,(H2,22,24,26)
InChIKeySLMFOVKWAUVQPC-UHFFFAOYSA-N
XLogP3.53
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.53
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 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea?
The IUPAC name of 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea (CID 46831061) is 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea?
The canonical SMILES for 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)nc1.
What is the InChIKey of 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea?
The InChIKey is SLMFOVKWAUVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c26-20(22-12-4-7-15-25-13-5-1-6-14-25)24-17-9-10-19(23-16-17)18-8-2-3-11-21-18/h2-3,8-11,16H,1,4-7,12-15H2,(H2,22,24,26).
What are the key properties of 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea?
1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea has a molecular weight of 353.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-piperidin-1-ylbutyl)-3-(6-pyridin-2-yl-3-pyridinyl)urea is sourced from PubChem (CID 46831061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).