N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

C22H25NO2 — CID 144743765

IUPACN-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)[C@H](C=O)N(C(=O)C1=CCCC=C1)C1CCc2c(C)cccc21
InChIInChI=1S/C22H25NO2/c1-15(2)21(14-24)23(22(25)17-9-5-4-6-10-17)20-13-12-18-16(3)8-7-11-19(18)20/h5,7-11,14,20-21H,1,4,6,12-13H2,2-3H3/t20?,21-/m0/s1
InChIKeyWFUXWCBGEUKCGD-LBAQZLPGSA-N
MW335.45 g/mol
LogP4.23
Rot. Bonds5

About N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144743765) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144743765
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC NameN-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)[C@H](C=O)N(C(=O)C1=CCCC=C1)C1CCc2c(C)cccc21
InChIInChI=1S/C22H25NO2/c1-15(2)21(14-24)23(22(25)17-9-5-4-6-10-17)20-13-12-18-16(3)8-7-11-19(18)20/h5,7-11,14,20-21H,1,4,6,12-13H2,2-3H3/t20?,21-/m0/s1
InChIKeyWFUXWCBGEUKCGD-LBAQZLPGSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-amino-2-oxo-1-pyridin-3-ylethyl]-2-methyl-N-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 118935446
N-(2-amino-2-oxo-1-phenylethyl)-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)benzamide
CID 144743646
(1R)-4-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 134159261
4,7-dimethyl-10-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 171086700
3-[(2-methylbenzoyl)-propan-2-ylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798463
3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
CID 122120318
5-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 91382739
2-methyl-N-(4-methyl-2,3-dihydro-1H-inden-1-yl)pyrimidine-4-carboxamide
CID 166195499
1-(dimethylamino)-2,3-dihydro-1H-inden-4-ol
CID 11789767
1-[ethyl(propan-2-yl)amino]-2,3-dihydro-1H-inden-4-ol
CID 82976934
methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene
CID 143569918
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CID 45102105

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 144743765) is N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is C=C(C)[C@H](C=O)N(C(=O)C1=CCCC=C1)C1CCc2c(C)cccc21.
What is the InChIKey of N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is WFUXWCBGEUKCGD-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15(2)21(14-24)23(22(25)17-9-5-4-6-10-17)20-13-12-18-16(3)8-7-11-19(18)20/h5,7-11,14,20-21H,1,4,6,12-13H2,2-3H3/t20?,21-/m0/s1.
What are the key properties of N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2,3-dihydro-1H-inden-1-yl)-N-[(2R)-3-methyl-1-oxobut-3-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144743765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).