methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate

C32H40N4O3 — CID 69029375

IUPACmethyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H40N4O3/c1-34-21-23-35(24-22-34)18-10-19-36(32(38)33-29-16-9-15-28(25-29)31(37)39-2)20-17-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-16,25,30H,10,17-24H2,1-2H3,(H,33,38)
InChIKeyRSTABTCGQHAJLQ-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.17
Rot. Bonds11

About methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate

methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate (PubChem CID 69029375) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
PubChem CID69029375
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Namemethyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H40N4O3/c1-34-21-23-35(24-22-34)18-10-19-36(32(38)33-29-16-9-15-28(25-29)31(37)39-2)20-17-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-16,25,30H,10,17-24H2,1-2H3,(H,33,38)
InChIKeyRSTABTCGQHAJLQ-UHFFFAOYSA-N
XLogP5.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate (CID 69029375) is methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
The InChIKey is RSTABTCGQHAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-34-21-23-35(24-22-34)18-10-19-36(32(38)33-29-16-9-15-28(25-29)31(37)39-2)20-17-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-16,25,30H,10,17-24H2,1-2H3,(H,33,38).
What are the key properties of methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate has a molecular weight of 528.70 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 69029375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).