imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium

C17H24N5O3+ — CID 137439141

IUPACimino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(N=[N+]=N)cc2)CC1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)22-10-8-13(9-11-22)19-15(23)12-4-6-14(7-5-12)20-21-18/h4-7,13,18H,8-11H2,1-3H3/p+1
InChIKeyOHVIBVVYXVKAQO-UHFFFAOYSA-O
MW346.41 g/mol
LogP3.00
Rot. Bonds3

About imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium

imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium (PubChem CID 137439141) has the molecular formula C17H24N5O3+ and a molecular weight of 346.41 g/mol. Its IUPAC name is imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium.

Molecular Properties

Compound Nameimino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
PubChem CID137439141
Molecular FormulaC17H24N5O3+
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Nameimino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(N=[N+]=N)cc2)CC1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)22-10-8-13(9-11-22)19-15(23)12-4-6-14(7-5-12)20-21-18/h4-7,13,18H,8-11H2,1-3H3/p+1
InChIKeyOHVIBVVYXVKAQO-UHFFFAOYSA-O
XLogP3.00
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
tert-butyl 4-[(4-indazol-1-ylbenzoyl)amino]piperidine-1-carboxylate
CID 59850228

Frequently Asked Questions

What is the IUPAC name of imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium?
The IUPAC name of imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium (CID 137439141) is imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium.
What is the SMILES notation for imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium?
The canonical SMILES for imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(N=[N+]=N)cc2)CC1.
What is the InChIKey of imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium?
The InChIKey is OHVIBVVYXVKAQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)22-10-8-13(9-11-22)19-15(23)12-4-6-14(7-5-12)20-21-18/h4-7,13,18H,8-11H2,1-3H3/p+1.
What are the key properties of imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium?
imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium has a molecular weight of 346.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium is sourced from PubChem (CID 137439141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).