1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea

C24H27N5O — CID 70685781

IUPAC1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C24H27N5O/c30-24(27-22-8-5-12-25-19-22)26-21-7-4-6-20(18-21)11-13-28-14-16-29(17-15-28)23-9-2-1-3-10-23/h1-10,12,18-19H,11,13-17H2,(H2,26,27,30)
InChIKeyRNLGICBUTDKAAL-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.09
Rot. Bonds6

About 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea

1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea (PubChem CID 70685781) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea
PubChem CID70685781
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C24H27N5O/c30-24(27-22-8-5-12-25-19-22)26-21-7-4-6-20(18-21)11-13-28-14-16-29(17-15-28)23-9-2-1-3-10-23/h1-10,12,18-19H,11,13-17H2,(H2,26,27,30)
InChIKeyRNLGICBUTDKAAL-UHFFFAOYSA-N
XLogP4.09
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea (CID 70685781) is 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is RNLGICBUTDKAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c30-24(27-22-8-5-12-25-19-22)26-21-7-4-6-20(18-21)11-13-28-14-16-29(17-15-28)23-9-2-1-3-10-23/h1-10,12,18-19H,11,13-17H2,(H2,26,27,30).
What are the key properties of 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea?
1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 401.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 70685781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).