methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate

C21H25N3O3 — CID 108992322

IUPACmethyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-11-13-24(14-12-15)17-9-7-16(8-10-17)22-21(26)23-19-6-4-3-5-18(19)20(25)27-2/h3-10,15H,11-14H2,1-2H3,(H2,22,23,26)
InChIKeyZDVLCUVIHYWAKG-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.35
Rot. Bonds4

About methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate

methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate (PubChem CID 108992322) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
PubChem CID108992322
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-11-13-24(14-12-15)17-9-7-16(8-10-17)22-21(26)23-19-6-4-3-5-18(19)20(25)27-2/h3-10,15H,11-14H2,1-2H3,(H2,22,23,26)
InChIKeyZDVLCUVIHYWAKG-UHFFFAOYSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992011
methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041342
1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992543
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-morpholin-4-ylphenyl)urea
CID 108992532
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108992547
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539
methyl 2-[(4-acetylphenyl)carbamoylamino]benzoate
CID 108992262
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 21234816
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
1-(3-chloro-4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991943
N-[4-(4-methylpiperidin-1-yl)phenyl]-2,2-diphenylacetamide
CID 19629747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate (CID 108992322) is methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is ZDVLCUVIHYWAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-11-13-24(14-12-15)17-9-7-16(8-10-17)22-21(26)23-19-6-4-3-5-18(19)20(25)27-2/h3-10,15H,11-14H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate?
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108992322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).