2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide

C18H29N5O3 — CID 111767677

IUPAC2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H29N5O3/c1-5-20-17(22-11-16(25)23-18(2,3)4)21-10-13-7-6-8-14(9-13)26-12-15(19)24/h6-9H,5,10-12H2,1-4H3,(H2,19,24)(H,23,25)(H2,20,21,22)
InChIKeyCAUFUBMJCBZDLF-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.52
Rot. Bonds8

About 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111767677) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111767677
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H29N5O3/c1-5-20-17(22-11-16(25)23-18(2,3)4)21-10-13-7-6-8-14(9-13)26-12-15(19)24/h6-9H,5,10-12H2,1-4H3,(H2,19,24)(H,23,25)(H2,20,21,22)
InChIKeyCAUFUBMJCBZDLF-UHFFFAOYSA-N
XLogP0.52
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.52
H-Bond Donors ≤ 54
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

2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111989198
2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111767677) is 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is CAUFUBMJCBZDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-5-20-17(22-11-16(25)23-18(2,3)4)21-10-13-7-6-8-14(9-13)26-12-15(19)24/h6-9H,5,10-12H2,1-4H3,(H2,19,24)(H,23,25)(H2,20,21,22).
What are the key properties of 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 363.46 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111767677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).