N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide

C20H34N4O3 — CID 111378772

IUPACN-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-7-21-19(24(6)13-18(26)23-20(3,4)5)22-12-16(25)14-27-17-10-8-9-15(2)11-17/h8-11,16,25H,7,12-14H2,1-6H3,(H,21,22)(H,23,26)
InChIKeyDWCJJPJHFMEHTK-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.55
Rot. Bonds8

About N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111378772) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111378772
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-7-21-19(24(6)13-18(26)23-20(3,4)5)22-12-16(25)14-27-17-10-8-9-15(2)11-17/h8-11,16,25H,7,12-14H2,1-6H3,(H,21,22)(H,23,26)
InChIKeyDWCJJPJHFMEHTK-UHFFFAOYSA-N
XLogP1.55
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.55
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

N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378653
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378831
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111502662
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111503564
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]acetamide
CID 111366781
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406349
2-[[[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501468
N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111499721
N-tert-butyl-2-[[N-ethyl-N'-(2-naphthalen-1-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111378678

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide (CID 111378772) is N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CC(O)COc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is DWCJJPJHFMEHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-7-21-19(24(6)13-18(26)23-20(3,4)5)22-12-16(25)14-27-17-10-8-9-15(2)11-17/h8-11,16,25H,7,12-14H2,1-6H3,(H,21,22)(H,23,26).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 378.52 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111378772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).