3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide

C15H19IN2O2 — CID 129460274

IUPAC3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide
SMILESCOc1ccc(C(=O)NN=C2CCC[C@H](C)C2)cc1I
InChIInChI=1S/C15H19IN2O2/c1-10-4-3-5-12(8-10)17-18-15(19)11-6-7-14(20-2)13(16)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyCYEURGHJTZXSNM-JTQLQIEISA-N
MW386.23 g/mol
LogP3.60
Rot. Bonds3

About 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide

3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide (PubChem CID 129460274) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide
PubChem CID129460274
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Name3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide
SMILESCOc1ccc(C(=O)NN=C2CCC[C@H](C)C2)cc1I
InChIInChI=1S/C15H19IN2O2/c1-10-4-3-5-12(8-10)17-18-15(19)11-6-7-14(20-2)13(16)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyCYEURGHJTZXSNM-JTQLQIEISA-N
XLogP3.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-chloro-2-methoxy-N-[(E)-(3-methylcyclohexylidene)amino]benzamide
CID 6533231
5-chloro-2-methoxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 27485279
3-[(2-methoxyphenyl)sulfamoyl]-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 9060937
3,4,5-triethoxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 7858460
N-[(3-methylcyclohexylidene)amino]-4-prop-2-enoxybenzamide
CID 4925778
2,4-dimethyl-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]benzamide
CID 7858354
3,4-dimethoxy-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]benzamide
CID 9232770
4-decoxy-N-[(E)-(3-methylcyclohexylidene)amino]benzamide
CID 171980771
N-[(E)-(3-methylcyclohexylidene)amino]acetamide
CID 6385889
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851
N-(cyclohexylideneamino)-3-methoxy-4-propan-2-yloxybenzamide
CID 18229626
N-[(E)-[(3S)-3-methylcyclohexylidene]amino]furan-2-carboxamide
CID 7967526

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide (CID 129460274) is 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide is COc1ccc(C(=O)NN=C2CCC[C@H](C)C2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide?
The InChIKey is CYEURGHJTZXSNM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19IN2O2/c1-10-4-3-5-12(8-10)17-18-15(19)11-6-7-14(20-2)13(16)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide?
3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide has a molecular weight of 386.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[(3S)-3-methylcyclohexylidene]amino]benzamide is sourced from PubChem (CID 129460274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).