tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate

C26H33N3O3 — CID 157380575

IUPACtert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cc3ccccc3N)c(C3CC3)c2)CC1
InChIInChI=1S/C26H33N3O3/c1-26(2,3)32-25(31)29-14-12-28(13-15-29)20-10-11-21(22(17-20)18-8-9-18)24(30)16-19-6-4-5-7-23(19)27/h4-7,10-11,17-18H,8-9,12-16,27H2,1-3H3
InChIKeyKXIHGPJFQDZZNB-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate (PubChem CID 157380575) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate
PubChem CID157380575
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nametert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cc3ccccc3N)c(C3CC3)c2)CC1
InChIInChI=1S/C26H33N3O3/c1-26(2,3)32-25(31)29-14-12-28(13-15-29)20-10-11-21(22(17-20)18-8-9-18)24(30)16-19-6-4-5-7-23(19)27/h4-7,10-11,17-18H,8-9,12-16,27H2,1-3H3
InChIKeyKXIHGPJFQDZZNB-UHFFFAOYSA-N
XLogP4.63
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate (CID 157380575) is tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cc3ccccc3N)c(C3CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate?
The InChIKey is KXIHGPJFQDZZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-26(2,3)32-25(31)29-14-12-28(13-15-29)20-10-11-21(22(17-20)18-8-9-18)24(30)16-19-6-4-5-7-23(19)27/h4-7,10-11,17-18H,8-9,12-16,27H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 157380575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).