1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea

C21H26ClN3O — CID 166834993

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea
SMILESCc1ccc(CC2CCC(NC(=O)NCc3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C21H26ClN3O/c1-15-2-3-18(14-23-15)12-16-6-10-20(11-7-16)25-21(26)24-13-17-4-8-19(22)9-5-17/h2-5,8-9,14,16,20H,6-7,10-13H2,1H3,(H2,24,25,26)
InChIKeyYWFMKIDRXVFVDJ-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.64
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea (PubChem CID 166834993) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea
PubChem CID166834993
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea
SMILESCc1ccc(CC2CCC(NC(=O)NCc3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C21H26ClN3O/c1-15-2-3-18(14-23-15)12-16-6-10-20(11-7-16)25-21(26)24-13-17-4-8-19(22)9-5-17/h2-5,8-9,14,16,20H,6-7,10-13H2,1H3,(H2,24,25,26)
InChIKeyYWFMKIDRXVFVDJ-UHFFFAOYSA-N
XLogP4.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea (CID 166834993) is 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea is Cc1ccc(CC2CCC(NC(=O)NCc3ccc(Cl)cc3)CC2)cn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea?
The InChIKey is YWFMKIDRXVFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-15-2-3-18(14-23-15)12-16-6-10-20(11-7-16)25-21(26)24-13-17-4-8-19(22)9-5-17/h2-5,8-9,14,16,20H,6-7,10-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea has a molecular weight of 371.91 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea is sourced from PubChem (CID 166834993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).