tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate

C22H37N3O2 — CID 123152303

IUPACtert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCN(CC)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H37N3O2/c1-7-12-24(8-2)20-11-9-10-19(18(20)3)17-23-13-15-25(16-14-23)21(26)27-22(4,5)6/h9-11H,7-8,12-17H2,1-6H3
InChIKeyRVRBMSCWCIQIAL-UHFFFAOYSA-N
MW375.56 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 123152303) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID123152303
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Nametert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCCN(CC)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H37N3O2/c1-7-12-24(8-2)20-11-9-10-19(18(20)3)17-23-13-15-25(16-14-23)21(26)27-22(4,5)6/h9-11H,7-8,12-17H2,1-6H3
InChIKeyRVRBMSCWCIQIAL-UHFFFAOYSA-N
XLogP4.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 142942011
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 172759138
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate (CID 123152303) is tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate is CCCN(CC)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RVRBMSCWCIQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-7-12-24(8-2)20-11-9-10-19(18(20)3)17-23-13-15-25(16-14-23)21(26)27-22(4,5)6/h9-11H,7-8,12-17H2,1-6H3.
What are the key properties of tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 375.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123152303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).