N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C23H31IN4O3 — CID 111577362

IUPACN-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C23H30N4O3.HI/c1-17(28)27-20-7-5-8-21(14-20)29-13-12-25-23(24-2)26-15-19-6-3-4-9-22(19)30-16-18-10-11-18;/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyRTVJUCFTDMZCCS-UHFFFAOYSA-N
MW538.43 g/mol
LogP3.80
Rot. Bonds10

About N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111577362) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111577362
Molecular FormulaC23H31IN4O3
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC NameN-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C23H30N4O3.HI/c1-17(28)27-20-7-5-8-21(14-20)29-13-12-25-23(24-2)26-15-19-6-3-4-9-22(19)30-16-18-10-11-18;/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyRTVJUCFTDMZCCS-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.80
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': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111556211
N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111577617
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111577902
N-[3-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110936954
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111577140
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
N-[3-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111575917
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111577362) is N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is RTVJUCFTDMZCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-17(28)27-20-7-5-8-21(14-20)29-13-12-25-23(24-2)26-15-19-6-3-4-9-22(19)30-16-18-10-11-18;/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.80, 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-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111577362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).