tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate

C25H40N4O3 — CID 154945175

IUPACtert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)c1cc(NC(C)(C)C#N)ccc1OCCN1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C25H40N4O3/c1-18(2)21-15-20(27-25(7,8)17-26)9-10-22(21)31-14-13-28-11-12-29(19(3)16-28)23(30)32-24(4,5)6/h9-10,15,18-19,27H,11-14,16H2,1-8H3
InChIKeyAHWLTBFMRBMBRE-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 154945175) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID154945175
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Nametert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)c1cc(NC(C)(C)C#N)ccc1OCCN1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C25H40N4O3/c1-18(2)21-15-20(27-25(7,8)17-26)9-10-22(21)31-14-13-28-11-12-29(19(3)16-28)23(30)32-24(4,5)6/h9-10,15,18-19,27H,11-14,16H2,1-8H3
InChIKeyAHWLTBFMRBMBRE-UHFFFAOYSA-N
XLogP4.84
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945149
2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
CID 166176297
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941426
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate (CID 154945175) is tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate is CC(C)c1cc(NC(C)(C)C#N)ccc1OCCN1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is AHWLTBFMRBMBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-18(2)21-15-20(27-25(7,8)17-26)9-10-22(21)31-14-13-28-11-12-29(19(3)16-28)23(30)32-24(4,5)6/h9-10,15,18-19,27H,11-14,16H2,1-8H3.
What are the key properties of tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154945175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).