1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea

C22H31N5O2 — CID 174462682

IUPAC1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea
SMILESCNc1cc(NC(=O)NCCN2CCC(O)(CCc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H31N5O2/c1-23-20-17-19(8-12-24-20)26-21(28)25-13-16-27-14-10-22(29,11-15-27)9-7-18-5-3-2-4-6-18/h2-6,8,12,17,29H,7,9-11,13-16H2,1H3,(H3,23,24,25,26,28)
InChIKeyRBPWSDNLHKCPQX-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.70
Rot. Bonds8

About 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea

1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea (PubChem CID 174462682) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea
PubChem CID174462682
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea
SMILESCNc1cc(NC(=O)NCCN2CCC(O)(CCc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H31N5O2/c1-23-20-17-19(8-12-24-20)26-21(28)25-13-16-27-14-10-22(29,11-15-27)9-7-18-5-3-2-4-6-18/h2-6,8,12,17,29H,7,9-11,13-16H2,1H3,(H3,23,24,25,26,28)
InChIKeyRBPWSDNLHKCPQX-UHFFFAOYSA-N
XLogP2.70
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea?
The IUPAC name of 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea (CID 174462682) is 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea is CNc1cc(NC(=O)NCCN2CCC(O)(CCc3ccccc3)CC2)ccn1.
What is the InChIKey of 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea?
The InChIKey is RBPWSDNLHKCPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-23-20-17-19(8-12-24-20)26-21(28)25-13-16-27-14-10-22(29,11-15-27)9-7-18-5-3-2-4-6-18/h2-6,8,12,17,29H,7,9-11,13-16H2,1H3,(H3,23,24,25,26,28).
What are the key properties of 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea?
1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea has a molecular weight of 397.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3-[2-(methylamino)-4-pyridinyl]urea is sourced from PubChem (CID 174462682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).