tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

C19H32N4O3 — CID 109409688

IUPACtert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(CO)c1ccccc1
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(25)23(5)12-11-21-17(20-4)22-13-16(14-24)15-9-7-6-8-10-15/h6-10,16,24H,11-14H2,1-5H3,(H2,20,21,22)
InChIKeyUUWZJZYJOGWRDB-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.79
Rot. Bonds7

About tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 109409688) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID109409688
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(CO)c1ccccc1
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(25)23(5)12-11-21-17(20-4)22-13-16(14-24)15-9-7-6-8-10-15/h6-10,16,24H,11-14H2,1-5H3,(H2,20,21,22)
InChIKeyUUWZJZYJOGWRDB-UHFFFAOYSA-N
XLogP1.79
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409475
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111250006
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,2,2-trimethylpropanamide
CID 109408599
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111877935
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410065
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 109409688) is tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(CO)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is UUWZJZYJOGWRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-19(2,3)26-18(25)23(5)12-11-21-17(20-4)22-13-16(14-24)15-9-7-6-8-10-15/h6-10,16,24H,11-14H2,1-5H3,(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 364.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 109409688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).