methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate

C25H33N3O3 — CID 9300602

IUPACmethyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-19(2)22-8-6-21(7-9-22)17-27-12-14-28(15-13-27)18-24(29)26-16-20-4-10-23(11-5-20)25(30)31-3/h4-11,19H,12-18H2,1-3H3,(H,26,29)
InChIKeyGCDKDWKYQLAXQV-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.03
Rot. Bonds8

About methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 9300602) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
PubChem CID9300602
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-19(2)22-8-6-21(7-9-22)17-27-12-14-28(15-13-27)18-24(29)26-16-20-4-10-23(11-5-20)25(30)31-3/h4-11,19H,12-18H2,1-3H3,(H,26,29)
InChIKeyGCDKDWKYQLAXQV-UHFFFAOYSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 18280729
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
CID 46516315
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9300372
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 8710475
(2S)-N-ethyl-2-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]propanamide
CID 8616835
1-propan-2-yl-3-[[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]urea
CID 31364987
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
methyl 5-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
CID 38770782
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate (CID 9300602) is methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is GCDKDWKYQLAXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19(2)22-8-6-21(7-9-22)17-27-12-14-28(15-13-27)18-24(29)26-16-20-4-10-23(11-5-20)25(30)31-3/h4-11,19H,12-18H2,1-3H3,(H,26,29).
What are the key properties of methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 423.56 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 9300602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).