methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate

C23H29N3O3 — CID 109041342

IUPACmethyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17-12-15-26(16-13-17)19-9-7-18(8-10-19)25-22(27)11-14-24-21-6-4-3-5-20(21)23(28)29-2/h3-10,17,24H,11-16H2,1-2H3,(H,25,27)
InChIKeySYHZPNIQRKIXKE-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.15
Rot. Bonds7

About methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate

methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate (PubChem CID 109041342) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
PubChem CID109041342
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17-12-15-26(16-13-17)19-9-7-18(8-10-19)25-22(27)11-14-24-21-6-4-3-5-20(21)23(28)29-2/h3-10,17,24H,11-16H2,1-2H3,(H,25,27)
InChIKeySYHZPNIQRKIXKE-UHFFFAOYSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.15
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

methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041344
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322
methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041431
N-(4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 109039631
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
2-chloro-N-[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]benzamide
CID 9033716
3-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109039433
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
3-(2-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 60600910
2-(2-ethylanilino)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109007619
3-(2-ethylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109036225
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(2-phenylethylamino)acetamide
CID 108999945

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate (CID 109041342) is methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The InChIKey is SYHZPNIQRKIXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-12-15-26(16-13-17)19-9-7-18(8-10-19)25-22(27)11-14-24-21-6-4-3-5-20(21)23(28)29-2/h3-10,17,24H,11-16H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109041342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).