tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C19H32N4O3 — CID 111338669

IUPACtert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1ccccc1OC
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)23-13-8-12-21-17(20-4)22-14-11-15-9-6-7-10-16(15)25-5/h6-7,9-10H,8,11-14H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyNOZGWZZGBAOLQZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.32
Rot. Bonds8

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

tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111338669) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111338669
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1ccccc1OC
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)23-13-8-12-21-17(20-4)22-14-11-15-9-6-7-10-16(15)25-5/h6-7,9-10H,8,11-14H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyNOZGWZZGBAOLQZ-UHFFFAOYSA-N
XLogP2.32
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.32
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-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111340872
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340180
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111338669) is tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1ccccc1OC.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is NOZGWZZGBAOLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)23-13-8-12-21-17(20-4)22-14-11-15-9-6-7-10-16(15)25-5/h6-7,9-10H,8,11-14H2,1-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 2.32, 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-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111338669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).