1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride

C23H27ClN4O — CID 44533864

IUPAC1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride
SMILESCl.O=C(Nc1ccnc2ccccc12)NC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H26N4O.ClH/c28-23(26-22-10-14-24-21-9-5-4-8-20(21)22)25-19-12-16-27(17-13-19)15-11-18-6-2-1-3-7-18;/h1-10,14,19H,11-13,15-17H2,(H2,24,25,26,28);1H
InChIKeyPQZCQQCKCVDDAD-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.49
Rot. Bonds5

About 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride

1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride (PubChem CID 44533864) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride
PubChem CID44533864
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride
SMILESCl.O=C(Nc1ccnc2ccccc12)NC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H26N4O.ClH/c28-23(26-22-10-14-24-21-9-5-4-8-20(21)22)25-19-12-16-27(17-13-19)15-11-18-6-2-1-3-7-18;/h1-10,14,19H,11-13,15-17H2,(H2,24,25,26,28);1H
InChIKeyPQZCQQCKCVDDAD-UHFFFAOYSA-N
XLogP4.49
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride?
The IUPAC name of 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride (CID 44533864) is 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride.
What is the SMILES notation for 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride?
The canonical SMILES for 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride is Cl.O=C(Nc1ccnc2ccccc12)NC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride?
The InChIKey is PQZCQQCKCVDDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.ClH/c28-23(26-22-10-14-24-21-9-5-4-8-20(21)22)25-19-12-16-27(17-13-19)15-11-18-6-2-1-3-7-18;/h1-10,14,19H,11-13,15-17H2,(H2,24,25,26,28);1H.
What are the key properties of 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride?
1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylethyl)piperidin-4-yl]-3-quinolin-4-ylurea;hydrochloride is sourced from PubChem (CID 44533864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).