N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide

C19H22IN3O2 — CID 50854462

IUPACN-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccn(C3CCCCC3)c2)ccc1I
InChIInChI=1S/C19H22IN3O2/c1-25-18-11-15(7-8-17(18)20)19(24)22-21-12-14-9-10-23(13-14)16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H,22,24)/b21-12+
InChIKeyUFMBANLBSUYYJR-CIAFOILYSA-N
MW451.31 g/mol
LogP4.37
Rot. Bonds5

About N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide

N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide (PubChem CID 50854462) has the molecular formula C19H22IN3O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide
PubChem CID50854462
Molecular FormulaC19H22IN3O2
Molecular Weight451.31 g/mol
Exact Mass451.08
IUPAC NameN-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccn(C3CCCCC3)c2)ccc1I
InChIInChI=1S/C19H22IN3O2/c1-25-18-11-15(7-8-17(18)20)19(24)22-21-12-14-9-10-23(13-14)16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H,22,24)/b21-12+
InChIKeyUFMBANLBSUYYJR-CIAFOILYSA-N
XLogP4.37
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 50854226
N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-3-hydroxybenzamide
CID 50854205
4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126025224
N-cyclopentyl-4-iodo-3-methoxybenzamide
CID 155908716
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5172323
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726
4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 3431071
N-[(2,4-dichlorophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5160595
N-cyclobutyl-4-iodo-3-methoxybenzamide
CID 155908714
N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide
CID 91991416

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide?
The IUPAC name of N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide (CID 50854462) is N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide?
The canonical SMILES for N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide is COc1cc(C(=O)N/N=C/c2ccn(C3CCCCC3)c2)ccc1I.
What is the InChIKey of N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide?
The InChIKey is UFMBANLBSUYYJR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22IN3O2/c1-25-18-11-15(7-8-17(18)20)19(24)22-21-12-14-9-10-23(13-14)16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H,22,24)/b21-12+.
What are the key properties of N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide?
N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide has a molecular weight of 451.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide is sourced from PubChem (CID 50854462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).