N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C24H28N2O3 — CID 4531459

IUPACN-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C24H28N2O3/c1-4-26(5-2)16-8-15-25-23(27)22-21(18-13-11-17(3)12-14-18)19-9-6-7-10-20(19)24(28)29-22/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,25,27)
InChIKeyYNTDTZYKTSUZIS-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.23
Rot. Bonds8

About N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4531459) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4531459
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C24H28N2O3/c1-4-26(5-2)16-8-15-25-23(27)22-21(18-13-11-17(3)12-14-18)19-9-6-7-10-20(19)24(28)29-22/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,25,27)
InChIKeyYNTDTZYKTSUZIS-UHFFFAOYSA-N
XLogP4.23
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4062779
N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide
CID 20866224
N-(2,6-diethylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4069125
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-(furan-2-ylmethyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4660207
N-(2-chloro-4-methylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 20854042
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
N-[3-(diethylamino)propyl]-2-(3-methylphenyl)acetamide
CID 127120142
1-[3-(diethylamino)propyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891118
N-[5-(diethylamino)pentyl]naphthalene-1-carboxamide
CID 110440172
2-[2-[3-(diethylamino)propylamino]-2-oxoethyl]benzamide
CID 69088444

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 4531459) is N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is CCN(CC)CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is YNTDTZYKTSUZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-26(5-2)16-8-15-25-23(27)22-21(18-13-11-17(3)12-14-18)19-9-6-7-10-20(19)24(28)29-22/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,25,27).
What are the key properties of N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4531459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).