tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate

C21H34N4O2 — CID 69299577

IUPACtert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCCN(c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCCN1
InChIInChI=1S/C21H34N4O2/c1-5-25(19-10-7-11-22-19)18-9-6-8-17(16-18)23-12-14-24(15-13-23)20(26)27-21(2,3)4/h6,8-9,16,19,22H,5,7,10-15H2,1-4H3
InChIKeyZYGPGWGOPYFOSY-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 69299577) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate
PubChem CID69299577
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Nametert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCCN(c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCCN1
InChIInChI=1S/C21H34N4O2/c1-5-25(19-10-7-11-22-19)18-9-6-8-17(16-18)23-12-14-24(15-13-23)20(26)27-21(2,3)4/h6,8-9,16,19,22H,5,7,10-15H2,1-4H3
InChIKeyZYGPGWGOPYFOSY-UHFFFAOYSA-N
XLogP3.28
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
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tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
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tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate (CID 69299577) is tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate is CCN(c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCCN1.
What is the InChIKey of tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is ZYGPGWGOPYFOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-25(19-10-7-11-22-19)18-9-6-8-17(16-18)23-12-14-24(15-13-23)20(26)27-21(2,3)4/h6,8-9,16,19,22H,5,7,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69299577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).