3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea

C18H28ClN3O — CID 70653331

IUPAC3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
SMILESCCN(C(=O)N[C@H](C)c1cccc(Cl)c1C)C1CCN(C)CC1
InChIInChI=1S/C18H28ClN3O/c1-5-22(15-9-11-21(4)12-10-15)18(23)20-14(3)16-7-6-8-17(19)13(16)2/h6-8,14-15H,5,9-12H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyJNVRYKDOUWHRNC-CQSZACIVSA-N
MW337.90 g/mol
LogP3.84
Rot. Bonds4

About 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea

3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 70653331) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID70653331
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
SMILESCCN(C(=O)N[C@H](C)c1cccc(Cl)c1C)C1CCN(C)CC1
InChIInChI=1S/C18H28ClN3O/c1-5-22(15-9-11-21(4)12-10-15)18(23)20-14(3)16-7-6-8-17(19)13(16)2/h6-8,14-15H,5,9-12H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyJNVRYKDOUWHRNC-CQSZACIVSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea (CID 70653331) is 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea is CCN(C(=O)N[C@H](C)c1cccc(Cl)c1C)C1CCN(C)CC1.
What is the InChIKey of 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is JNVRYKDOUWHRNC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-5-22(15-9-11-21(4)12-10-15)18(23)20-14(3)16-7-6-8-17(19)13(16)2/h6-8,14-15H,5,9-12H2,1-4H3,(H,20,23)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea?
3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 337.90 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 70653331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).