4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid

C23H31N3O2 — CID 70944767

IUPAC4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccc(NCCc2ccc(CN3CCN(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O2/c1-18(2)21-7-9-22(10-8-21)24-12-11-19-3-5-20(6-4-19)17-25-13-15-26(16-14-25)23(27)28/h3-10,18,24H,11-17H2,1-2H3,(H,27,28)
InChIKeyPOTIUORZPKHSAY-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.26
Rot. Bonds7

About 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 70944767) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID70944767
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccc(NCCc2ccc(CN3CCN(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O2/c1-18(2)21-7-9-22(10-8-21)24-12-11-19-3-5-20(6-4-19)17-25-13-15-26(16-14-25)23(27)28/h3-10,18,24H,11-17H2,1-2H3,(H,27,28)
InChIKeyPOTIUORZPKHSAY-UHFFFAOYSA-N
XLogP4.26
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
N-(3-fluoro-4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
CID 17087629
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327545
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
CID 9214905
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
CID 122132924
ethyl N-[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 9183800

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 70944767) is 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid is CC(C)c1ccc(NCCc2ccc(CN3CCN(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is POTIUORZPKHSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18(2)21-7-9-22(10-8-21)24-12-11-19-3-5-20(6-4-19)17-25-13-15-26(16-14-25)23(27)28/h3-10,18,24H,11-17H2,1-2H3,(H,27,28).
What are the key properties of 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 381.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70944767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).