N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide

C22H28N4O3 — CID 44564868

IUPACN-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)24-21(29)26-14-12-25(13-15-26)18-8-4-16(5-9-18)20(28)23-17-6-10-19(27)11-7-17/h4-11,27H,12-15H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAFRSCXZQJIIXEK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.27
Rot. Bonds3

About N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide

N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide (PubChem CID 44564868) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide
PubChem CID44564868
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)24-21(29)26-14-12-25(13-15-26)18-8-4-16(5-9-18)20(28)23-17-6-10-19(27)11-7-17/h4-11,27H,12-15H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAFRSCXZQJIIXEK-UHFFFAOYSA-N
XLogP3.27
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide (CID 44564868) is N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(O)cc3)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide?
The InChIKey is AFRSCXZQJIIXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)24-21(29)26-14-12-25(13-15-26)18-8-4-16(5-9-18)20(28)23-17-6-10-19(27)11-7-17/h4-11,27H,12-15H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44564868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).