N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C27H33N3O4 — CID 46414104

IUPACN-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)Cc1ccccc1
InChIInChI=1S/C27H33N3O4/c1-3-29(4-2)21(15-19-9-6-5-7-10-19)17-28-25(31)20-12-13-23-24(16-20)27(33)30(26(23)32)18-22-11-8-14-34-22/h5-7,9-10,12-13,16,21-22H,3-4,8,11,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyHTWDVHZZMMQVCQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.14
Rot. Bonds10

About N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 46414104) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID46414104
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)Cc1ccccc1
InChIInChI=1S/C27H33N3O4/c1-3-29(4-2)21(15-19-9-6-5-7-10-19)17-28-25(31)20-12-13-23-24(16-20)27(33)30(26(23)32)18-22-11-8-14-34-22/h5-7,9-10,12-13,16,21-22H,3-4,8,11,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyHTWDVHZZMMQVCQ-UHFFFAOYSA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2-diphenylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55372734
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362630
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[2-(2-methylphenyl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55361052
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 46414104) is N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is CCN(CC)C(CNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)Cc1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is HTWDVHZZMMQVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-29(4-2)21(15-19-9-6-5-7-10-19)17-28-25(31)20-12-13-23-24(16-20)27(33)30(26(23)32)18-22-11-8-14-34-22/h5-7,9-10,12-13,16,21-22H,3-4,8,11,14-15,17-18H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-3-phenylpropyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 46414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).