1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea

C22H29N3O4 — CID 108992539

IUPAC1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O4/c1-15-9-11-25(12-10-15)18-7-5-16(6-8-18)23-22(26)24-17-13-19(27-2)21(29-4)20(14-17)28-3/h5-8,13-15H,9-12H2,1-4H3,(H2,23,24,26)
InChIKeyKJHJEYSOYMMGAD-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 108992539) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID108992539
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O4/c1-15-9-11-25(12-10-15)18-7-5-16(6-8-18)23-22(26)24-17-13-19(27-2)21(29-4)20(14-17)28-3/h5-8,13-15H,9-12H2,1-4H3,(H2,23,24,26)
InChIKeyKJHJEYSOYMMGAD-UHFFFAOYSA-N
XLogP4.59
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991943
1-(2-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992011
1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90546257
N'-(4-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108987256
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879
2-(4-methylpiperidin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyridine-4-carboxamide
CID 109166542
5-bromo-2-methoxy-3-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 3967891
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 108992539) is 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is KJHJEYSOYMMGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-9-11-25(12-10-15)18-7-5-16(6-8-18)23-22(26)24-17-13-19(27-2)21(29-4)20(14-17)28-3/h5-8,13-15H,9-12H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 399.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 108992539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).