N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C23H31IN4O3 — CID 111271324

IUPACN-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C23H30N4O3.HI/c1-24-23(27(2)15-17-7-11-20(29-3)12-8-17)25-14-18-5-4-6-21(13-18)30-16-22(28)26-19-9-10-19;/h4-8,11-13,19H,9-10,14-16H2,1-3H3,(H,24,25)(H,26,28);1H
InChIKeyKCCYXZMHVVMRAY-UHFFFAOYSA-N
MW538.43 g/mol
LogP3.18
Rot. Bonds9

About N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111271324) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111271324
Molecular FormulaC23H31IN4O3
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC NameN-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C23H30N4O3.HI/c1-24-23(27(2)15-17-7-11-20(29-3)12-8-17)25-14-18-5-4-6-21(13-18)30-16-22(28)26-19-9-10-19;/h4-8,11-13,19H,9-10,14-16H2,1-3H3,(H,24,25)(H,26,28);1H
InChIKeyKCCYXZMHVVMRAY-UHFFFAOYSA-N
XLogP3.18
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
2-[4-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111305416
N-ethyl-2-[3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111307153
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
2-[3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111288302
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
2-[3-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111305660
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111686112

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111271324) is N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is KCCYXZMHVVMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-24-23(27(2)15-17-7-11-20(29-3)12-8-17)25-14-18-5-4-6-21(13-18)30-16-22(28)26-19-9-10-19;/h4-8,11-13,19H,9-10,14-16H2,1-3H3,(H,24,25)(H,26,28);1H.
What are the key properties of N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111271324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).