N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide

C23H26N2O — CID 135129741

IUPACN-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide
SMILESC=CC(=C)N(CCN(Cc1ccccc1)C(=O)C=C)Cc1ccccc1
InChIInChI=1S/C23H26N2O/c1-4-20(3)24(18-21-12-8-6-9-13-21)16-17-25(23(26)5-2)19-22-14-10-7-11-15-22/h4-15H,1-3,16-19H2
InChIKeyXGFKLYZYRCAQCL-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.40
Rot. Bonds10

About N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide

N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide (PubChem CID 135129741) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide
PubChem CID135129741
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC NameN-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide
SMILESC=CC(=C)N(CCN(Cc1ccccc1)C(=O)C=C)Cc1ccccc1
InChIInChI=1S/C23H26N2O/c1-4-20(3)24(18-21-12-8-6-9-13-21)16-17-25(23(26)5-2)19-22-14-10-7-11-15-22/h4-15H,1-3,16-19H2
InChIKeyXGFKLYZYRCAQCL-UHFFFAOYSA-N
XLogP4.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
N-benzyl-N-pentylprop-2-enamide
CID 176825792
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
N,N-bis(2-phenylethyl)prop-2-enamide
CID 57066259
N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 166414412
N-benzyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-enamide
CID 146095242
N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide
CID 168864443
N-benzyl-N-but-3-enylbut-2-enamide
CID 72969780
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
N,N-dibenzylbut-3-enamide
CID 134848345
CID 101349022
CID 101349022
N-benzyl-N-cyclopropylprop-2-enamide
CID 43616578

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide (CID 135129741) is N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide is C=CC(=C)N(CCN(Cc1ccccc1)C(=O)C=C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide?
The InChIKey is XGFKLYZYRCAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-4-20(3)24(18-21-12-8-6-9-13-21)16-17-25(23(26)5-2)19-22-14-10-7-11-15-22/h4-15H,1-3,16-19H2.
What are the key properties of N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide?
N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide has a molecular weight of 346.47 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 135129741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).