tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate

C19H37N5O3 — CID 111993223

IUPACtert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESC/N=C(\NCCNC(=O)C(C)C)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H37N5O3/c1-13(2)16(25)21-11-12-22-17(20-6)23-14-7-9-15(10-8-14)24-18(26)27-19(3,4)5/h13-15H,7-12H2,1-6H3,(H,21,25)(H,24,26)(H2,20,22,23)
InChIKeyZZUGLRXFMRLNPC-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.76
Rot. Bonds6

About tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 111993223) has the molecular formula C19H37N5O3 and a molecular weight of 383.54 g/mol. Its IUPAC name is tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID111993223
Molecular FormulaC19H37N5O3
Molecular Weight383.54 g/mol
Exact Mass383.29
IUPAC Nametert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESC/N=C(\NCCNC(=O)C(C)C)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H37N5O3/c1-13(2)16(25)21-11-12-22-17(20-6)23-14-7-9-15(10-8-14)24-18(26)27-19(3,4)5/h13-15H,7-12H2,1-6H3,(H,21,25)(H,24,26)(H2,20,22,23)
InChIKeyZZUGLRXFMRLNPC-UHFFFAOYSA-N
XLogP1.76
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
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'}

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Related Compounds

tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
CID 111994437
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
N-[2-[[N-(3,5-dimethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111995625
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 111993223) is tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate is C/N=C(\NCCNC(=O)C(C)C)NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is ZZUGLRXFMRLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3/c1-13(2)16(25)21-11-12-22-17(20-6)23-14-7-9-15(10-8-14)24-18(26)27-19(3,4)5/h13-15H,7-12H2,1-6H3,(H,21,25)(H,24,26)(H2,20,22,23).
What are the key properties of tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 383.54 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 111993223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).