4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid

C26H32N4O4 — CID 87715449

IUPAC4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)CC(OCc1ccc(-c2ccc(N3CCN(C(=O)O)CC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C26H32N4O4/c1-19(2)17-24(25(31)28-12-11-27)34-18-20-3-5-21(6-4-20)22-7-9-23(10-8-22)29-13-15-30(16-14-29)26(32)33/h3-10,19,24H,12-18H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyKPVBJJPMIXKSHB-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.72
Rot. Bonds9

About 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid

4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 87715449) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
PubChem CID87715449
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)CC(OCc1ccc(-c2ccc(N3CCN(C(=O)O)CC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C26H32N4O4/c1-19(2)17-24(25(31)28-12-11-27)34-18-20-3-5-21(6-4-20)22-7-9-23(10-8-22)29-13-15-30(16-14-29)26(32)33/h3-10,19,24H,12-18H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyKPVBJJPMIXKSHB-UHFFFAOYSA-N
XLogP3.72
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715750
2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 22235980
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
CID 87953227
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186725
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid (CID 87715449) is 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid is CC(C)CC(OCc1ccc(-c2ccc(N3CCN(C(=O)O)CC3)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is KPVBJJPMIXKSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-19(2)17-24(25(31)28-12-11-27)34-18-20-3-5-21(6-4-20)22-7-9-23(10-8-22)29-13-15-30(16-14-29)26(32)33/h3-10,19,24H,12-18H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87715449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).