tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H38IN5O3 — CID 111993102

IUPACtert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H37N5O3.HI/c1-18(2,3)15(25)21-10-11-22-16(20-7)23-14-9-8-12-24(13-14)17(26)27-19(4,5)6;/h14H,8-13H2,1-7H3,(H,21,25)(H2,20,22,23);1H
InChIKeyPPPFJKGBUGKINH-UHFFFAOYSA-N
MW511.45 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111993102) has the molecular formula C19H38IN5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111993102
Molecular FormulaC19H38IN5O3
Molecular Weight511.45 g/mol
Exact Mass511.20
IUPAC Nametert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H37N5O3.HI/c1-18(2,3)15(25)21-10-11-22-16(20-7)23-14-9-8-12-24(13-14)17(26)27-19(4,5)6;/h14H,8-13H2,1-7H3,(H,21,25)(H2,20,22,23);1H
InChIKeyPPPFJKGBUGKINH-UHFFFAOYSA-N
XLogP2.33
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233
tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 111227263
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111916133
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111993102) is tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is PPPFJKGBUGKINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3.HI/c1-18(2,3)15(25)21-10-11-22-16(20-7)23-14-9-8-12-24(13-14)17(26)27-19(4,5)6;/h14H,8-13H2,1-7H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111993102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).