N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide

C22H28N4O3 — CID 111556211

IUPACN-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H28N4O3/c1-4-13-29-21-11-6-5-8-18(21)16-25-22(23-3)24-12-14-28-20-10-7-9-19(15-20)26-17(2)27/h4-11,15H,1,12-14,16H2,2-3H3,(H,26,27)(H2,23,24,25)
InChIKeyCFJYKEZOLXNFJW-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.95
Rot. Bonds10

About N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111556211) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111556211
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H28N4O3/c1-4-13-29-21-11-6-5-8-18(21)16-25-22(23-3)24-12-14-28-20-10-7-9-19(15-20)26-17(2)27/h4-11,15H,1,12-14,16H2,2-3H3,(H,26,27)(H2,23,24,25)
InChIKeyCFJYKEZOLXNFJW-UHFFFAOYSA-N
XLogP2.95
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111577362
N-[4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556891
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111983111
N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111362697
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110936951
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111556211) is N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is C=CCOc1ccccc1CN/C(=N\C)NCCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is CFJYKEZOLXNFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-13-29-21-11-6-5-8-18(21)16-25-22(23-3)24-12-14-28-20-10-7-9-19(15-20)26-17(2)27/h4-11,15H,1,12-14,16H2,2-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111556211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).