benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate

C34H35ClN2O3 — CID 129012753

IUPACbenzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate
SMILESCC(C)(C)c1ccc(CN(C(=O)CNCc2ccc(Cl)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C34H35ClN2O3/c1-34(2,3)29-15-9-26(10-16-29)23-37(32(38)22-36-21-25-11-17-30(35)18-12-25)31-19-13-28(14-20-31)33(39)40-24-27-7-5-4-6-8-27/h4-20,36H,21-24H2,1-3H3
InChIKeyBCQSUSHNNCUWLZ-UHFFFAOYSA-N
MW555.12 g/mol
LogP7.32
Rot. Bonds10

About benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate

benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate (PubChem CID 129012753) has the molecular formula C34H35ClN2O3 and a molecular weight of 555.12 g/mol. Its IUPAC name is benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate
PubChem CID129012753
Molecular FormulaC34H35ClN2O3
Molecular Weight555.12 g/mol
Exact Mass554.23
IUPAC Namebenzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate
SMILESCC(C)(C)c1ccc(CN(C(=O)CNCc2ccc(Cl)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C34H35ClN2O3/c1-34(2,3)29-15-9-26(10-16-29)23-37(32(38)22-36-21-25-11-17-30(35)18-12-25)31-19-13-28(14-20-31)33(39)40-24-27-7-5-4-6-8-27/h4-20,36H,21-24H2,1-3H3
InChIKeyBCQSUSHNNCUWLZ-UHFFFAOYSA-N
XLogP7.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
CID 158884071
benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate
CID 123721937
benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
CID 175038903
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate?
The IUPAC name of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate (CID 129012753) is benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate?
The canonical SMILES for benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate is CC(C)(C)c1ccc(CN(C(=O)CNCc2ccc(Cl)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate?
The InChIKey is BCQSUSHNNCUWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O3/c1-34(2,3)29-15-9-26(10-16-29)23-37(32(38)22-36-21-25-11-17-30(35)18-12-25)31-19-13-28(14-20-31)33(39)40-24-27-7-5-4-6-8-27/h4-20,36H,21-24H2,1-3H3.
What are the key properties of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate?
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate has a molecular weight of 555.12 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 129012753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).