N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide

C13H16INO3 — CID 78158837

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2CC2I)cc1OC
InChIInChI=1S/C13H16INO3/c1-17-11-4-3-8(5-12(11)18-2)7-15-13(16)9-6-10(9)14/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)
InChIKeyGYLDMYWMDQSJKB-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.14
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide (PubChem CID 78158837) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
PubChem CID78158837
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2CC2I)cc1OC
InChIInChI=1S/C13H16INO3/c1-17-11-4-3-8(5-12(11)18-2)7-15-13(16)9-6-10(9)14/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)
InChIKeyGYLDMYWMDQSJKB-UHFFFAOYSA-N
XLogP2.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N,1-N-dipropylcyclopropane-1,2-dicarboxamide
CID 109138681
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 47009227
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
2-[(3-methoxy-4-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975519
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide (CID 78158837) is N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide is COc1ccc(CNC(=O)C2CC2I)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide?
The InChIKey is GYLDMYWMDQSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-17-11-4-3-8(5-12(11)18-2)7-15-13(16)9-6-10(9)14/h3-5,9-10H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide has a molecular weight of 361.18 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide is sourced from PubChem (CID 78158837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).