tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H31IN6O2 — CID 111064115

IUPACtert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)27-12-10-26(11-13-27)19(22)24-14-17-4-6-18(7-5-17)15-25-9-8-23-16-25;/h4-9,16H,10-15H2,1-3H3,(H2,22,24);1H
InChIKeyNNEWLMPGCMBFSK-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111064115) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111064115
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC Nametert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)27-12-10-26(11-13-27)19(22)24-14-17-4-6-18(7-5-17)15-25-9-8-23-16-25;/h4-9,16H,10-15H2,1-3H3,(H2,22,24);1H
InChIKeyNNEWLMPGCMBFSK-UHFFFAOYSA-N
XLogP2.92
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111040483
tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111036551
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111086455
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111064115) is tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NNEWLMPGCMBFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)27-12-10-26(11-13-27)19(22)24-14-17-4-6-18(7-5-17)15-25-9-8-23-16-25;/h4-9,16H,10-15H2,1-3H3,(H2,22,24);1H.
What are the key properties of tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111064115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).