tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate

C18H35N5O3 — CID 151665903

IUPACtert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate
SMILESCNC(=O)C(/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C18H35N5O3/c1-13(2)14(15(24)19-6)20-16(21(7)8)22-9-11-23(12-10-22)17(25)26-18(3,4)5/h13-14H,9-12H2,1-8H3,(H,19,24)/b20-16+
InChIKeyQXNFPWHQDNYPLM-CAPFRKAQSA-N
MW369.51 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 151665903) has the molecular formula C18H35N5O3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID151665903
Molecular FormulaC18H35N5O3
Molecular Weight369.51 g/mol
Exact Mass369.27
IUPAC Nametert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate
SMILESCNC(=O)C(/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C18H35N5O3/c1-13(2)14(15(24)19-6)20-16(21(7)8)22-9-11-23(12-10-22)17(25)26-18(3,4)5/h13-14H,9-12H2,1-8H3,(H,19,24)/b20-16+
InChIKeyQXNFPWHQDNYPLM-CAPFRKAQSA-N
XLogP1.23
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(4-carbamoylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9605252
tert-butyl N-[4-methyl-4-(2-methylpropyl)-5-oxo-1-(piperidin-4-ylmethyl)imidazol-2-yl]carbamate
CID 57844816
tert-butyl 4-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperazine-1-carboxylate
CID 90995947
(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
CID 142798288
2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
CID 142798289
(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide
CID 150830722
tert-butyl (3S,5R)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-methylpiperidine-1-carboxylate
CID 167071063
tert-butyl N-[1-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-[[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 176137100
tert-butyl 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106345947
tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391205
tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109391206
tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate (CID 151665903) is tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate is CNC(=O)C(/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.
What is the InChIKey of tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is QXNFPWHQDNYPLM-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H35N5O3/c1-13(2)14(15(24)19-6)20-16(21(7)8)22-9-11-23(12-10-22)17(25)26-18(3,4)5/h13-14H,9-12H2,1-8H3,(H,19,24)/b20-16+.
What are the key properties of tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 151665903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).