3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide

C23H30IN3O — CID 130380830

IUPAC3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCNCCN(CI)C/C=C/c2ccccc2C)c1
InChIInChI=1S/C23H30IN3O/c1-19-7-5-11-22(17-19)26-23(28)12-13-25-14-16-27(18-24)15-6-10-21-9-4-3-8-20(21)2/h3-11,17,25H,12-16,18H2,1-2H3,(H,26,28)/b10-6+
InChIKeyWJESFKVENZPLJY-UXBLZVDNSA-N
MW491.42 g/mol
LogP4.63
Rot. Bonds11

About 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide

3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide (PubChem CID 130380830) has the molecular formula C23H30IN3O and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide
PubChem CID130380830
Molecular FormulaC23H30IN3O
Molecular Weight491.42 g/mol
Exact Mass491.14
IUPAC Name3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCNCCN(CI)C/C=C/c2ccccc2C)c1
InChIInChI=1S/C23H30IN3O/c1-19-7-5-11-22(17-19)26-23(28)12-13-25-14-16-27(18-24)15-6-10-21-9-4-3-8-20(21)2/h3-11,17,25H,12-16,18H2,1-2H3,(H,26,28)/b10-6+
InChIKeyWJESFKVENZPLJY-UXBLZVDNSA-N
XLogP4.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
3-acetamido-N-(3-methylphenyl)propanamide
CID 47097671
N-(3-acetylphenyl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019689
4-hydroxy-N-(3-methylphenyl)butanamide
CID 11367548
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
3-(3-methylanilino)-N-(2-methylphenyl)propanamide
CID 109033964
3-[2-(4-methoxyphenoxy)ethylamino]-N-(3-methylphenyl)propanamide
CID 109031103
3-[[2-(3-methylanilino)-2-oxoethyl]amino]propanamide
CID 43553539
N-(3-chlorophenyl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019663
3-(4-bromoanilino)-N-(3-methylphenyl)propanamide
CID 109034162
5-[butan-2-yl(ethyl)amino]-N-(3-methylphenyl)pentanamide
CID 21333821
N'-[(2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 3656052

Frequently Asked Questions

What is the IUPAC name of 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide (CID 130380830) is 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCNCCN(CI)C/C=C/c2ccccc2C)c1.
What is the InChIKey of 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide?
The InChIKey is WJESFKVENZPLJY-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H30IN3O/c1-19-7-5-11-22(17-19)26-23(28)12-13-25-14-16-27(18-24)15-6-10-21-9-4-3-8-20(21)2/h3-11,17,25H,12-16,18H2,1-2H3,(H,26,28)/b10-6+.
What are the key properties of 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide?
3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide has a molecular weight of 491.42 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 130380830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).