N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one

C29H42N4O3 — CID 142124170

IUPACN-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one
SMILESC=CCCNCc1ccc(/C=C/C(=C)NO)cc1.CC.Cc1cccc(OCCN2CCNC2=O)c1
InChIInChI=1S/C15H20N2O.C12H16N2O2.C2H6/c1-3-4-11-16-12-15-9-7-14(8-10-15)6-5-13(2)17-18;1-10-3-2-4-11(9-10)16-8-7-14-6-5-13-12(14)15;1-2/h3,5-10,16-18H,1-2,4,11-12H2;2-4,9H,5-8H2,1H3,(H,13,15);1-2H3/b6-5+;;
InChIKeyLJLPHXJVTTUWSW-TXOOBNKBSA-N
MW494.68 g/mol
LogP5.28
Rot. Bonds12

About N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one

N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one (PubChem CID 142124170) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one.

Molecular Properties

Compound NameN-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one
PubChem CID142124170
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one
SMILESC=CCCNCc1ccc(/C=C/C(=C)NO)cc1.CC.Cc1cccc(OCCN2CCNC2=O)c1
InChIInChI=1S/C15H20N2O.C12H16N2O2.C2H6/c1-3-4-11-16-12-15-9-7-14(8-10-15)6-5-13(2)17-18;1-10-3-2-4-11(9-10)16-8-7-14-6-5-13-12(14)15;1-2/h3,5-10,16-18H,1-2,4,11-12H2;2-4,9H,5-8H2,1H3,(H,13,15);1-2H3/b6-5+;;
InChIKeyLJLPHXJVTTUWSW-TXOOBNKBSA-N
XLogP5.28
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(3-methylphenoxy)ethylamino]ethyl]imidazolidin-2-one
CID 55013001
1-[2-[[3-[2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]ethyl]-1H-indol-5-yl]oxy]ethyl]imidazolidin-2-one
CID 157485412
1-[2-(3-methylphenoxy)ethyl]piperazin-2-one
CID 64564764
4-[2-(3-methylphenoxy)ethyl]-2,3-dihydro-1H-quinoxaline
CID 82092614
1-[2-[3-[1-(methylamino)ethyl]phenoxy]ethyl]imidazolidin-2-one
CID 43279878
1-[2-(4-bromo-3-methylphenoxy)ethyl]imidazolidin-2-one
CID 83133891
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
4-(3-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 24549518
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
1,3-bis[2-methyl-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]urea
CID 167826131
1-[2-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]imidazolidin-2-one
CID 107230430
N-hydroxy-3-[4-[(2-phenoxyethylamino)methyl]phenyl]prop-2-enamide
CID 85390507

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one?
The IUPAC name of N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one (CID 142124170) is N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one.
What is the SMILES notation for N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one?
The canonical SMILES for N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one is C=CCCNCc1ccc(/C=C/C(=C)NO)cc1.CC.Cc1cccc(OCCN2CCNC2=O)c1.
What is the InChIKey of N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one?
The InChIKey is LJLPHXJVTTUWSW-TXOOBNKBSA-N. The full InChI is InChI=1S/C15H20N2O.C12H16N2O2.C2H6/c1-3-4-11-16-12-15-9-7-14(8-10-15)6-5-13(2)17-18;1-10-3-2-4-11(9-10)16-8-7-14-6-5-13-12(14)15;1-2/h3,5-10,16-18H,1-2,4,11-12H2;2-4,9H,5-8H2,1H3,(H,13,15);1-2H3/b6-5+;;.
What are the key properties of N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one?
N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one has a molecular weight of 494.68 g/mol, XLogP of 5.28, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-[4-[(but-3-enylamino)methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine;ethane;1-[2-(3-methylphenoxy)ethyl]imidazolidin-2-one is sourced from PubChem (CID 142124170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).