tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

C22H35N5O4 — CID 174088895

IUPACtert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC/N=C(\C(=O)NCCO)c1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1N
InChIInChI=1S/C22H35N5O4/c1-14-12-26(13-15(2)27(14)21(30)31-22(3,4)5)16-7-8-18(23)17(11-16)19(24-6)20(29)25-9-10-28/h7-8,11,14-15,28H,9-10,12-13,23H2,1-6H3,(H,25,29)/b24-19-/t14-,15-/m1/s1
InChIKeyRABWGKMAVFODON-ZDXDEFSASA-N
MW433.55 g/mol
LogP1.63
Rot. Bonds5

About tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 174088895) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID174088895
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nametert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC/N=C(\C(=O)NCCO)c1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1N
InChIInChI=1S/C22H35N5O4/c1-14-12-26(13-15(2)27(14)21(30)31-22(3,4)5)16-7-8-18(23)17(11-16)19(24-6)20(29)25-9-10-28/h7-8,11,14-15,28H,9-10,12-13,23H2,1-6H3,(H,25,29)/b24-19-/t14-,15-/m1/s1
InChIKeyRABWGKMAVFODON-ZDXDEFSASA-N
XLogP1.63
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 178178923
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(5-amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175481460
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 174088895) is tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is C/N=C(\C(=O)NCCO)c1cc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1N.
What is the InChIKey of tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is RABWGKMAVFODON-ZDXDEFSASA-N. The full InChI is InChI=1S/C22H35N5O4/c1-14-12-26(13-15(2)27(14)21(30)31-22(3,4)5)16-7-8-18(23)17(11-16)19(24-6)20(29)25-9-10-28/h7-8,11,14-15,28H,9-10,12-13,23H2,1-6H3,(H,25,29)/b24-19-/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 174088895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).