N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide

C24H21ClN2O3 — CID 26731693

IUPACN-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H21ClN2O3/c1-26(15-16-10-12-18(25)13-11-16)21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13H,4,9,14-15H2,1H3
InChIKeyMGXMCXRTCMXKPA-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.53
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide

N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide (PubChem CID 26731693) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
PubChem CID26731693
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H21ClN2O3/c1-26(15-16-10-12-18(25)13-11-16)21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13H,4,9,14-15H2,1H3
InChIKeyMGXMCXRTCMXKPA-UHFFFAOYSA-N
XLogP4.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 27739569
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132676540
N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678788
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide
CID 43021998
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 24983190
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide (CID 26731693) is N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide is CN(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
The InChIKey is MGXMCXRTCMXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-26(15-16-10-12-18(25)13-11-16)21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13H,4,9,14-15H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide has a molecular weight of 420.90 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide is sourced from PubChem (CID 26731693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).