N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide

C27H38N4O3 — CID 23370068

IUPACN-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C27H38N4O3/c1-26(2,3)19-16-18(17-20(23(19)32)27(4,5)6)24(33)28-21-10-8-9-11-22(21)29-25(34)31-14-12-30(7)13-15-31/h8-11,16-17,32H,12-15H2,1-7H3,(H,28,33)(H,29,34)
InChIKeyYNZBOTNHMAFYGT-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.02
Rot. Bonds3

About N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide

N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 23370068) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID23370068
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC NameN-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C27H38N4O3/c1-26(2,3)19-16-18(17-20(23(19)32)27(4,5)6)24(33)28-21-10-8-9-11-22(21)29-25(34)31-14-12-30(7)13-15-31/h8-11,16-17,32H,12-15H2,1-7H3,(H,28,33)(H,29,34)
InChIKeyYNZBOTNHMAFYGT-UHFFFAOYSA-N
XLogP5.02
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide
CID 23370061
N-(2-tert-butylphenyl)-4-propylpiperazine-1-carboxamide
CID 113103174
3,5-ditert-butyl-4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 134094104
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylpropanoic acid
CID 62487324
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
2-tert-butyl-N-[2-(pyrrolidine-1-carbonylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 47890716
3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
N-(2-tert-butylphenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108990373

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide (CID 23370068) is N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccccc2NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is YNZBOTNHMAFYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-26(2,3)19-16-18(17-20(23(19)32)27(4,5)6)24(33)28-21-10-8-9-11-22(21)29-25(34)31-14-12-30(7)13-15-31/h8-11,16-17,32H,12-15H2,1-7H3,(H,28,33)(H,29,34).
What are the key properties of N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide?
N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 23370068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).