tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C21H34N4O3 — CID 111625988

IUPACtert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1OC1CCC1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24-14-8-13-23-19(22-4)25-15-16-9-5-6-12-18(16)27-17-10-7-11-17/h5-6,9,12,17H,7-8,10-11,13-15H2,1-4H3,(H,24,26)(H2,22,23,25)
InChIKeyQNVYJOABIZUANK-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.20
Rot. Bonds8

About tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111625988) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111625988
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1OC1CCC1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24-14-8-13-23-19(22-4)25-15-16-9-5-6-12-18(16)27-17-10-7-11-17/h5-6,9,12,17H,7-8,10-11,13-15H2,1-4H3,(H,24,26)(H2,22,23,25)
InChIKeyQNVYJOABIZUANK-UHFFFAOYSA-N
XLogP3.20
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.20
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'}

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Related Compounds

tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
CID 110964191
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111625944
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887336
tert-butyl N-[3-[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886642
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111625845
1-[(2-cyclobutyloxyphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111625811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111625988) is tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1OC1CCC1.
What is the InChIKey of tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is QNVYJOABIZUANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24-14-8-13-23-19(22-4)25-15-16-9-5-6-12-18(16)27-17-10-7-11-17/h5-6,9,12,17H,7-8,10-11,13-15H2,1-4H3,(H,24,26)(H2,22,23,25).
What are the key properties of tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 390.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111625988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).