tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate

C19H32N6O4 — CID 168833409

IUPACtert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)CCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(/C(N)=N/O)n1
InChIInChI=1S/C19H32N6O4/c1-19(2,3)29-18(26)25-8-6-24(7-9-25)14-12-15(17(20)22-27)21-16(13-14)28-11-10-23(4)5/h12-13,27H,6-11H2,1-5H3,(H2,20,22)
InChIKeyUKEFMRSJTGIGDG-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.17
Rot. Bonds6

About tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 168833409) has the molecular formula C19H32N6O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID168833409
Molecular FormulaC19H32N6O4
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Nametert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)CCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(/C(N)=N/O)n1
InChIInChI=1S/C19H32N6O4/c1-19(2,3)29-18(26)25-8-6-24(7-9-25)14-12-15(17(20)22-27)21-16(13-14)28-11-10-23(4)5/h12-13,27H,6-11H2,1-5H3,(H2,20,22)
InChIKeyUKEFMRSJTGIGDG-UHFFFAOYSA-N
XLogP1.17
TPSA116.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833428
tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 4-[2-(dimethylamino)ethoxy]-4-methylpiperidine-1-carboxylate
CID 83206653
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate (CID 168833409) is tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate is CN(C)CCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(/C(N)=N/O)n1.
What is the InChIKey of tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is UKEFMRSJTGIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4/c1-19(2,3)29-18(26)25-8-6-24(7-9-25)14-12-15(17(20)22-27)21-16(13-14)28-11-10-23(4)5/h12-13,27H,6-11H2,1-5H3,(H2,20,22).
What are the key properties of tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168833409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).