tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine

C40H79N9O5 — CID 159413176

IUPACtert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine
SMILESC1CN(C2CC2)CCN1.CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCN(C2CC2)CC1)C(=O)OC(C)(C)C.CNCCN1CCN(C2CC2)CC1
InChIInChI=1S/C15H29N3O2.C10H21N3.C8H15NO3.C7H14N2/c1-15(2,3)20-14(19)16(4)7-8-17-9-11-18(12-10-17)13-5-6-13;1-11-4-5-12-6-8-13(9-7-12)10-2-3-10;1-8(2,3)12-7(11)9(4)5-6-10;1-2-7(1)9-5-3-8-4-6-9/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;6H,5H2,1-4H3;7-8H,1-6H2
InChIKeyLOVISORUFLZLRY-UHFFFAOYSA-N
MW766.13 g/mol
LogP2.73
Rot. Bonds11

About tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine

tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine (PubChem CID 159413176) has the molecular formula C40H79N9O5 and a molecular weight of 766.13 g/mol. Its IUPAC name is tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine
PubChem CID159413176
Molecular FormulaC40H79N9O5
Molecular Weight766.13 g/mol
Exact Mass765.62
IUPAC Nametert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine
SMILESC1CN(C2CC2)CCN1.CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCN(C2CC2)CC1)C(=O)OC(C)(C)C.CNCCN1CCN(C2CC2)CC1
InChIInChI=1S/C15H29N3O2.C10H21N3.C8H15NO3.C7H14N2/c1-15(2,3)20-14(19)16(4)7-8-17-9-11-18(12-10-17)13-5-6-13;1-11-4-5-12-6-8-13(9-7-12)10-2-3-10;1-8(2,3)12-7(11)9(4)5-6-10;1-2-7(1)9-5-3-8-4-6-9/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;6H,5H2,1-4H3;7-8H,1-6H2
InChIKeyLOVISORUFLZLRY-UHFFFAOYSA-N
XLogP2.73
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine with MolForge

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Related Compounds

tert-butyl N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-butyl-4-methylpiperazine;1-methylpiperazine
CID 158090001
tert-butyl N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 161544308
tert-butyl N-methyl-N-(2-oxoethyl)carbamate;tert-butyl N-methyl-N-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]carbamate;N-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethanamine;(2S,6R)-1,2,6-trimethylpiperazine
CID 161800086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine?
The IUPAC name of tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine (CID 159413176) is tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine.
What is the SMILES notation for tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine?
The canonical SMILES for tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine is C1CN(C2CC2)CCN1.CN(CC=O)C(=O)OC(C)(C)C.CN(CCN1CCN(C2CC2)CC1)C(=O)OC(C)(C)C.CNCCN1CCN(C2CC2)CC1.
What is the InChIKey of tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine?
The InChIKey is LOVISORUFLZLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.C10H21N3.C8H15NO3.C7H14N2/c1-15(2,3)20-14(19)16(4)7-8-17-9-11-18(12-10-17)13-5-6-13;1-11-4-5-12-6-8-13(9-7-12)10-2-3-10;1-8(2,3)12-7(11)9(4)5-6-10;1-2-7(1)9-5-3-8-4-6-9/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;6H,5H2,1-4H3;7-8H,1-6H2.
What are the key properties of tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine?
tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine has a molecular weight of 766.13 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine is sourced from PubChem (CID 159413176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).