N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide

C25H23IN2O — CID 11431893

IUPACN-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide
SMILESC=C=CN(Cc1ccccc1CNCc1ccccc1)C(=O)c1ccccc1I
InChIInChI=1S/C25H23IN2O/c1-2-16-28(25(29)23-14-8-9-15-24(23)26)19-22-13-7-6-12-21(22)18-27-17-20-10-4-3-5-11-20/h3-16,27H,1,17-19H2
InChIKeyUBAZPVWONVVSAU-UHFFFAOYSA-N
MW494.38 g/mol
LogP5.52
Rot. Bonds8

About N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide

N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide (PubChem CID 11431893) has the molecular formula C25H23IN2O and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide.

Molecular Properties

Compound NameN-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide
PubChem CID11431893
Molecular FormulaC25H23IN2O
Molecular Weight494.38 g/mol
Exact Mass494.09
IUPAC NameN-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide
SMILESC=C=CN(Cc1ccccc1CNCc1ccccc1)C(=O)c1ccccc1I
InChIInChI=1S/C25H23IN2O/c1-2-16-28(25(29)23-14-8-9-15-24(23)26)19-22-13-7-6-12-21(22)18-27-17-20-10-4-3-5-11-20/h3-16,27H,1,17-19H2
InChIKeyUBAZPVWONVVSAU-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-iodo-N-propa-1,2-dienylbenzamide
CID 86040490
N-[(2-iodophenyl)methyl]-N-propa-1,2-dienylacetamide
CID 86040463
N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide
CID 14663797
2-[(benzylamino)methyl]benzamide
CID 22341819
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17158189
2-[(benzylamino)methyl]phenol chloride
CID 53350489
N-(benzylcarbamothioyl)-2-iodobenzamide
CID 2198373
1-[[2-(aminomethyl)phenyl]methyl]-3-benzyl-1-methylurea
CID 107653273
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509496
2-[2-[(2-iodobenzoyl)amino]phenyl]acetic acid
CID 62535711
N-benzyl-N-butyl-2-iodobenzamide
CID 141495475

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide?
The IUPAC name of N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide (CID 11431893) is N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide.
What is the SMILES notation for N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide?
The canonical SMILES for N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide is C=C=CN(Cc1ccccc1CNCc1ccccc1)C(=O)c1ccccc1I.
What is the InChIKey of N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide?
The InChIKey is UBAZPVWONVVSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN2O/c1-2-16-28(25(29)23-14-8-9-15-24(23)26)19-22-13-7-6-12-21(22)18-27-17-20-10-4-3-5-11-20/h3-16,27H,1,17-19H2.
What are the key properties of N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide?
N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide has a molecular weight of 494.38 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(benzylamino)methyl]phenyl]methyl]-2-iodo-N-propa-1,2-dienylbenzamide is sourced from PubChem (CID 11431893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).