N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide

C17H20INO — CID 129312841

IUPACN-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide
SMILESC=C/C=C(\C=C)c1ccc(CNC(=O)C(I)CC)cc1
InChIInChI=1S/C17H20INO/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-19-17(20)16(18)6-3/h4-5,7-11,16H,1-2,6,12H2,3H3,(H,19,20)/b14-7+
InChIKeyMBSBUIBZZQHMHO-VGOFMYFVSA-N
MW381.26 g/mol
LogP4.27
Rot. Bonds7

About N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide

N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide (PubChem CID 129312841) has the molecular formula C17H20INO and a molecular weight of 381.26 g/mol. Its IUPAC name is N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide.

Molecular Properties

Compound NameN-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide
PubChem CID129312841
Molecular FormulaC17H20INO
Molecular Weight381.26 g/mol
Exact Mass381.06
IUPAC NameN-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide
SMILESC=C/C=C(\C=C)c1ccc(CNC(=O)C(I)CC)cc1
InChIInChI=1S/C17H20INO/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-19-17(20)16(18)6-3/h4-5,7-11,16H,1-2,6,12H2,3H3,(H,19,20)/b14-7+
InChIKeyMBSBUIBZZQHMHO-VGOFMYFVSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
CID 129312840
methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate
CID 143262000
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061
methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate
CID 142529031
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide
CID 142126321
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide
CID 119283561

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide?
The IUPAC name of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide (CID 129312841) is N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide.
What is the SMILES notation for N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide?
The canonical SMILES for N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide is C=C/C=C(\C=C)c1ccc(CNC(=O)C(I)CC)cc1.
What is the InChIKey of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide?
The InChIKey is MBSBUIBZZQHMHO-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H20INO/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-19-17(20)16(18)6-3/h4-5,7-11,16H,1-2,6,12H2,3H3,(H,19,20)/b14-7+.
What are the key properties of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide?
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide has a molecular weight of 381.26 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide is sourced from PubChem (CID 129312841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).