N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide

C22H21NO2 — CID 102526620

IUPACN-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide
SMILESC=C=CCCN(Cc1ccccc1)C(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C22H21NO2/c1-2-3-9-14-23(16-17-10-5-4-6-11-17)22(25)20-15-18-12-7-8-13-19(18)21(20)24/h3-8,10-13,20H,1,9,14-16H2
InChIKeyHPCXKMNGHHERIF-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.80
Rot. Bonds6

About N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide

N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide (PubChem CID 102526620) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide
PubChem CID102526620
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC NameN-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide
SMILESC=C=CCCN(Cc1ccccc1)C(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C22H21NO2/c1-2-3-9-14-23(16-17-10-5-4-6-11-17)22(25)20-15-18-12-7-8-13-19(18)21(20)24/h3-8,10-13,20H,1,9,14-16H2
InChIKeyHPCXKMNGHHERIF-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-oxo-N-phenyl-1,2-dihydroindene-2-carboxamide
CID 156571335
2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
CID 164641554
N-benzyl-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041165
2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one
CID 141130646
N-benzyl-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175347
N,N-dibenzyl-2-[benzyl(but-3-enyl)amino]acetamide
CID 10949354
N-benzyl-N-(2-hydroxyethyl)-4-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448489
N-benzyl-N-(2-hydroxyethyl)-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448548
N-benzyl-N-but-3-enylbut-2-enamide
CID 72969780
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58715019
N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 167777740

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide?
The IUPAC name of N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide (CID 102526620) is N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide?
The canonical SMILES for N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide is C=C=CCCN(Cc1ccccc1)C(=O)C1Cc2ccccc2C1=O.
What is the InChIKey of N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide?
The InChIKey is HPCXKMNGHHERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-3-9-14-23(16-17-10-5-4-6-11-17)22(25)20-15-18-12-7-8-13-19(18)21(20)24/h3-8,10-13,20H,1,9,14-16H2.
What are the key properties of N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide?
N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-oxo-N-penta-3,4-dienyl-1,2-dihydroindene-2-carboxamide is sourced from PubChem (CID 102526620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).