N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C20H27IN4O2 — CID 111094577

IUPACN-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCOc1ccc(C/N=C(/NCc2ccccc2)N(C)C)cc1NC(C)=O.I
InChIInChI=1S/C20H26N4O2.HI/c1-15(25)23-18-12-17(10-11-19(18)26-4)14-22-20(24(2)3)21-13-16-8-6-5-7-9-16;/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyFZGRKKAHXRUBOL-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.48
Rot. Bonds6

About N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111094577) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111094577
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC NameN-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCOc1ccc(C/N=C(/NCc2ccccc2)N(C)C)cc1NC(C)=O.I
InChIInChI=1S/C20H26N4O2.HI/c1-15(25)23-18-12-17(10-11-19(18)26-4)14-22-20(24(2)3)21-13-16-8-6-5-7-9-16;/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyFZGRKKAHXRUBOL-UHFFFAOYSA-N
XLogP3.48
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
N-[5-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111271634
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111899734
N-[5-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111289103
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111876095
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111094577) is N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is COc1ccc(C/N=C(/NCc2ccccc2)N(C)C)cc1NC(C)=O.I.
What is the InChIKey of N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is FZGRKKAHXRUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-15(25)23-18-12-17(10-11-19(18)26-4)14-22-20(24(2)3)21-13-16-8-6-5-7-9-16;/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111094577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).