(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid

C22H25ClN4O4 — CID 170159328

IUPAC(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CCN1C(=O)Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN4O4/c1-15-14-26(22(30)31)10-11-27(15)20(28)12-16-4-8-19(9-5-16)25-21(29)24-13-17-2-6-18(23)7-3-17/h2-9,15H,10-14H2,1H3,(H,30,31)(H2,24,25,29)/t15-/m1/s1
InChIKeyOONWIRPLPFZJDY-OAHLLOKOSA-N
MW444.92 g/mol
LogP3.41
Rot. Bonds5

About (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid

(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 170159328) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID170159328
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CCN1C(=O)Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN4O4/c1-15-14-26(22(30)31)10-11-27(15)20(28)12-16-4-8-19(9-5-16)25-21(29)24-13-17-2-6-18(23)7-3-17/h2-9,15H,10-14H2,1H3,(H,30,31)(H2,24,25,29)/t15-/m1/s1
InChIKeyOONWIRPLPFZJDY-OAHLLOKOSA-N
XLogP3.41
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
CID 156825259
1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
CID 156825295
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
1-benzyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 38953906
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea
CID 97427698
2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone
CID 156825236
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid (CID 170159328) is (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CCN1C(=O)Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is OONWIRPLPFZJDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-15-14-26(22(30)31)10-11-27(15)20(28)12-16-4-8-19(9-5-16)25-21(29)24-13-17-2-6-18(23)7-3-17/h2-9,15H,10-14H2,1H3,(H,30,31)(H2,24,25,29)/t15-/m1/s1.
What are the key properties of (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid?
(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).