3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea

C23H29N5O — CID 56658514

IUPAC3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H29N5O/c1-3-27(4-2)23(29)26-21-11-14-28(15-12-21)22(20-6-5-13-25-17-20)19-9-7-18(16-24)8-10-19/h5-10,13,17,21-22H,3-4,11-12,14-15H2,1-2H3,(H,26,29)
InChIKeyXJWCXJGANJAQFX-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.56
Rot. Bonds6

About 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea

3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea (PubChem CID 56658514) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea
PubChem CID56658514
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H29N5O/c1-3-27(4-2)23(29)26-21-11-14-28(15-12-21)22(20-6-5-13-25-17-20)19-9-7-18(16-24)8-10-19/h5-10,13,17,21-22H,3-4,11-12,14-15H2,1-2H3,(H,26,29)
InChIKeyXJWCXJGANJAQFX-UHFFFAOYSA-N
XLogP3.56
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea (CID 56658514) is 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1.
What is the InChIKey of 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea?
The InChIKey is XJWCXJGANJAQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-3-27(4-2)23(29)26-21-11-14-28(15-12-21)22(20-6-5-13-25-17-20)19-9-7-18(16-24)8-10-19/h5-10,13,17,21-22H,3-4,11-12,14-15H2,1-2H3,(H,26,29).
What are the key properties of 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea?
3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea has a molecular weight of 391.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 56658514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).