N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide

C24H31N3O3 — CID 54841168

IUPACN-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide
SMILESC=C(C)COc1ccc(NC(=O)CNc2cccc(NC(=O)CCCCC)c2)cc1
InChIInChI=1S/C24H31N3O3/c1-4-5-6-10-23(28)27-21-9-7-8-20(15-21)25-16-24(29)26-19-11-13-22(14-12-19)30-17-18(2)3/h7-9,11-15,25H,2,4-6,10,16-17H2,1,3H3,(H,26,29)(H,27,28)
InChIKeyNNPNWPZBDDQWFO-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.21
Rot. Bonds12

About N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide

N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide (PubChem CID 54841168) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide
PubChem CID54841168
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide
SMILESC=C(C)COc1ccc(NC(=O)CNc2cccc(NC(=O)CCCCC)c2)cc1
InChIInChI=1S/C24H31N3O3/c1-4-5-6-10-23(28)27-21-9-7-8-20(15-21)25-16-24(29)26-19-11-13-22(14-12-19)30-17-18(2)3/h7-9,11-15,25H,2,4-6,10,16-17H2,1,3H3,(H,26,29)(H,27,28)
InChIKeyNNPNWPZBDDQWFO-UHFFFAOYSA-N
XLogP5.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825836
N-[3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842590
N-[3-[[2-[4-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide
CID 54841252
2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54824411
N-[3-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54822717
2-[4-(2-methylprop-2-enoxy)anilino]-N-(3-propoxyphenyl)acetamide
CID 54824311
N-[3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54825283
N-(3-methoxyphenyl)-2-[4-(2-methylprop-2-enoxy)anilino]acetamide
CID 54824578
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(3-propoxyanilino)acetamide
CID 54824758
2-(3-ethoxyanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54826557
N,N-dimethyl-3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54840567
N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide
CID 54830686

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide?
The IUPAC name of N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide (CID 54841168) is N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide is C=C(C)COc1ccc(NC(=O)CNc2cccc(NC(=O)CCCCC)c2)cc1.
What is the InChIKey of N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide?
The InChIKey is NNPNWPZBDDQWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-5-6-10-23(28)27-21-9-7-8-20(15-21)25-16-24(29)26-19-11-13-22(14-12-19)30-17-18(2)3/h7-9,11-15,25H,2,4-6,10,16-17H2,1,3H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide?
N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide has a molecular weight of 409.53 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide is sourced from PubChem (CID 54841168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).