N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide

C29H36N2O2 — CID 144763142

IUPACN-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide
SMILESC=C(NC(Cc1ccccc1)C(C)CN(Cc1ccccc1)C(C)=O)OCC1=CCCC=C1
InChIInChI=1S/C29H36N2O2/c1-23(20-31(25(3)32)21-27-15-9-5-10-16-27)29(19-26-13-7-4-8-14-26)30-24(2)33-22-28-17-11-6-12-18-28/h4-5,7-11,13-18,23,29-30H,2,6,12,19-22H2,1,3H3
InChIKeyOBJUJMKEOYOIHI-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.64
Rot. Bonds12

About N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide

N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide (PubChem CID 144763142) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide
PubChem CID144763142
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC NameN-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide
SMILESC=C(NC(Cc1ccccc1)C(C)CN(Cc1ccccc1)C(C)=O)OCC1=CCCC=C1
InChIInChI=1S/C29H36N2O2/c1-23(20-31(25(3)32)21-27-15-9-5-10-16-27)29(19-26-13-7-4-8-14-26)30-24(2)33-22-28-17-11-6-12-18-28/h4-5,7-11,13-18,23,29-30H,2,6,12,19-22H2,1,3H3
InChIKeyOBJUJMKEOYOIHI-UHFFFAOYSA-N
XLogP5.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate
CID 144763143
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate
CID 126571648
benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 158611683
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane
CID 163397103
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide?
The IUPAC name of N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide (CID 144763142) is N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide.
What is the SMILES notation for N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide?
The canonical SMILES for N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide is C=C(NC(Cc1ccccc1)C(C)CN(Cc1ccccc1)C(C)=O)OCC1=CCCC=C1.
What is the InChIKey of N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide?
The InChIKey is OBJUJMKEOYOIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-23(20-31(25(3)32)21-27-15-9-5-10-16-27)29(19-26-13-7-4-8-14-26)30-24(2)33-22-28-17-11-6-12-18-28/h4-5,7-11,13-18,23,29-30H,2,6,12,19-22H2,1,3H3.
What are the key properties of N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide?
N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide has a molecular weight of 444.62 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenylamino]-2-methyl-4-phenylbutyl]acetamide is sourced from PubChem (CID 144763142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).