1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride

C15H21ClN4O — CID 154900996

IUPAC1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
SMILESCCc1cc(C#N)ccc1NC(=O)N[C@@H]1CCCNC1.Cl
InChIInChI=1S/C15H20N4O.ClH/c1-2-12-8-11(9-16)5-6-14(12)19-15(20)18-13-4-3-7-17-10-13;/h5-6,8,13,17H,2-4,7,10H2,1H3,(H2,18,19,20);1H/t13-;/m1./s1
InChIKeyPZXJKBDYTWTRBJ-BTQNPOSSSA-N
MW308.81 g/mol
LogP2.42
Rot. Bonds3

About 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride

1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride (PubChem CID 154900996) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
PubChem CID154900996
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
SMILESCCc1cc(C#N)ccc1NC(=O)N[C@@H]1CCCNC1.Cl
InChIInChI=1S/C15H20N4O.ClH/c1-2-12-8-11(9-16)5-6-14(12)19-15(20)18-13-4-3-7-17-10-13;/h5-6,8,13,17H,2-4,7,10H2,1H3,(H2,18,19,20);1H/t13-;/m1./s1
InChIKeyPZXJKBDYTWTRBJ-BTQNPOSSSA-N
XLogP2.42
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
The IUPAC name of 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride (CID 154900996) is 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride is CCc1cc(C#N)ccc1NC(=O)N[C@@H]1CCCNC1.Cl.
What is the InChIKey of 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
The InChIKey is PZXJKBDYTWTRBJ-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20N4O.ClH/c1-2-12-8-11(9-16)5-6-14(12)19-15(20)18-13-4-3-7-17-10-13;/h5-6,8,13,17H,2-4,7,10H2,1H3,(H2,18,19,20);1H/t13-;/m1./s1.
What are the key properties of 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride?
1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride is sourced from PubChem (CID 154900996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).