methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C17H20ClIN4O3 — CID 111066322

IUPACmethyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.I
InChIInChI=1S/C17H19ClN4O3.HI/c1-24-15-8-7-13(9-14(15)18)21-16(19)20-10-11-3-5-12(6-4-11)22-17(23)25-2;/h3-9H,10H2,1-2H3,(H,22,23)(H3,19,20,21);1H
InChIKeyOHHVSSYIKNTJTQ-UHFFFAOYSA-N
MW490.73 g/mol
LogP4.07
Rot. Bonds5

About methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111066322) has the molecular formula C17H20ClIN4O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111066322
Molecular FormulaC17H20ClIN4O3
Molecular Weight490.73 g/mol
Exact Mass490.03
IUPAC Namemethyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.I
InChIInChI=1S/C17H19ClN4O3.HI/c1-24-15-8-7-13(9-14(15)18)21-16(19)20-10-11-3-5-12(6-4-11)22-17(23)25-2;/h3-9H,10H2,1-2H3,(H,22,23)(H3,19,20,21);1H
InChIKeyOHHVSSYIKNTJTQ-UHFFFAOYSA-N
XLogP4.07
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
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4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
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1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
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1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
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1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
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1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111066322) is methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is COC(=O)Nc1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.I.
What is the InChIKey of methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is OHHVSSYIKNTJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3.HI/c1-24-15-8-7-13(9-14(15)18)21-16(19)20-10-11-3-5-12(6-4-11)22-17(23)25-2;/h3-9H,10H2,1-2H3,(H,22,23)(H3,19,20,21);1H.
What are the key properties of methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 490.73 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111066322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).