methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate

C32H39ClN4O3 — CID 69029524

IUPACmethyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)ccc1Cl
InChIInChI=1S/C32H39ClN4O3/c1-35-20-22-36(23-21-35)17-9-18-37(32(39)34-27-14-15-30(33)29(24-27)31(38)40-2)19-16-28(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-15,24,28H,9,16-23H2,1-2H3,(H,34,39)
InChIKeyLWUGRRDKGARLEI-UHFFFAOYSA-N
MW563.14 g/mol
LogP5.82
Rot. Bonds11

About methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate

methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate (PubChem CID 69029524) has the molecular formula C32H39ClN4O3 and a molecular weight of 563.14 g/mol. Its IUPAC name is methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
PubChem CID69029524
Molecular FormulaC32H39ClN4O3
Molecular Weight563.14 g/mol
Exact Mass562.27
IUPAC Namemethyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)ccc1Cl
InChIInChI=1S/C32H39ClN4O3/c1-35-20-22-36(23-21-35)17-9-18-37(32(39)34-27-14-15-30(33)29(24-27)31(38)40-2)19-16-28(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-15,24,28H,9,16-23H2,1-2H3,(H,34,39)
InChIKeyLWUGRRDKGARLEI-UHFFFAOYSA-N
XLogP5.82
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.14
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659
3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 70946556
1-(3,3-diphenylpropyl)-3-(3-methylsulfinylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737306
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)urea
CID 16735041
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 42657018
1-(3,3-diphenylpropyl)-3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 16736322
1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea
CID 44534918
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 4541691
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 17042756

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate (CID 69029524) is methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate is COC(=O)c1cc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
The InChIKey is LWUGRRDKGARLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O3/c1-35-20-22-36(23-21-35)17-9-18-37(32(39)34-27-14-15-30(33)29(24-27)31(38)40-2)19-16-28(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-15,24,28H,9,16-23H2,1-2H3,(H,34,39).
What are the key properties of methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate?
methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate has a molecular weight of 563.14 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 69029524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).