1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea

C21H27ClN4O — CID 166835220

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea
SMILESCCN(CC1CC(NC(=O)NCc2ccc(Cl)cc2)C1)c1ccnc(C)c1
InChIInChI=1S/C21H27ClN4O/c1-3-26(20-8-9-23-15(2)10-20)14-17-11-19(12-17)25-21(27)24-13-16-4-6-18(22)7-5-16/h4-10,17,19H,3,11-14H2,1-2H3,(H2,24,25,27)
InChIKeyXIUSONUUEQVPAP-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.15
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea

1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea (PubChem CID 166835220) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea
PubChem CID166835220
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea
SMILESCCN(CC1CC(NC(=O)NCc2ccc(Cl)cc2)C1)c1ccnc(C)c1
InChIInChI=1S/C21H27ClN4O/c1-3-26(20-8-9-23-15(2)10-20)14-17-11-19(12-17)25-21(27)24-13-16-4-6-18(22)7-5-16/h4-10,17,19H,3,11-14H2,1-2H3,(H2,24,25,27)
InChIKeyXIUSONUUEQVPAP-UHFFFAOYSA-N
XLogP4.15
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea (CID 166835220) is 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea is CCN(CC1CC(NC(=O)NCc2ccc(Cl)cc2)C1)c1ccnc(C)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea?
The InChIKey is XIUSONUUEQVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-3-26(20-8-9-23-15(2)10-20)14-17-11-19(12-17)25-21(27)24-13-16-4-6-18(22)7-5-16/h4-10,17,19H,3,11-14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea?
1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea has a molecular weight of 386.93 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[3-[[ethyl-(2-methyl-4-pyridinyl)amino]methyl]cyclobutyl]urea is sourced from PubChem (CID 166835220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).