methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate

C24H31ClFN3O3 — CID 70129128

IUPACmethyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(CCCN(Cc1ccccc1Cl)C(N)=O)CCc1ccc(F)cc1
InChIInChI=1S/C24H31ClFN3O3/c1-32-23(30)8-4-14-28(17-13-19-9-11-21(26)12-10-19)15-5-16-29(24(27)31)18-20-6-2-3-7-22(20)25/h2-3,6-7,9-12H,4-5,8,13-18H2,1H3,(H2,27,31)
InChIKeyLUIWKVFGUDAMKZ-UHFFFAOYSA-N
MW463.98 g/mol
LogP4.25
Rot. Bonds13

About methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate

methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate (PubChem CID 70129128) has the molecular formula C24H31ClFN3O3 and a molecular weight of 463.98 g/mol. Its IUPAC name is methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate
PubChem CID70129128
Molecular FormulaC24H31ClFN3O3
Molecular Weight463.98 g/mol
Exact Mass463.20
IUPAC Namemethyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(CCCN(Cc1ccccc1Cl)C(N)=O)CCc1ccc(F)cc1
InChIInChI=1S/C24H31ClFN3O3/c1-32-23(30)8-4-14-28(17-13-19-9-11-21(26)12-10-19)15-5-16-29(24(27)31)18-20-6-2-3-7-22(20)25/h2-3,6-7,9-12H,4-5,8,13-18H2,1H3,(H2,27,31)
InChIKeyLUIWKVFGUDAMKZ-UHFFFAOYSA-N
XLogP4.25
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate (CID 70129128) is methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate is COC(=O)CCCN(CCCN(Cc1ccccc1Cl)C(N)=O)CCc1ccc(F)cc1.
What is the InChIKey of methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate?
The InChIKey is LUIWKVFGUDAMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O3/c1-32-23(30)8-4-14-28(17-13-19-9-11-21(26)12-10-19)15-5-16-29(24(27)31)18-20-6-2-3-7-22(20)25/h2-3,6-7,9-12H,4-5,8,13-18H2,1H3,(H2,27,31).
What are the key properties of methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate?
methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate has a molecular weight of 463.98 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate is sourced from PubChem (CID 70129128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).