2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide

About 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67138392) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name	2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID	67138392
Molecular Formula	C28H39N5O3
Molecular Weight	493.65 g/mol
Exact Mass	493.31
IUPAC Name	2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES	[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)CC)c(OC)c(C(C)(C)C)c1
InChI	InChI=1S/C28H39N5O3/c1-10-32(8)23-12-17(11-21(25(23)36-9)28(2,3)4)24(34)16-33-15-18-13-22(31(6)7)20(27(35)30-5)14-19(18)26(33)29/h11-14,29H,10,15-16H2,1-9H3,(H,30,35)/b29-26-
InChIKey	HTQDVVQWPBOHHY-WCTVFOPTSA-N
XLogP	3.90
TPSA	88.97 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67138392) is 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)CC)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The InChIKey is HTQDVVQWPBOHHY-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-10-32(8)23-12-17(11-21(25(23)36-9)28(2,3)4)24(34)16-33-15-18-13-22(31(6)7)20(27(35)30-5)14-19(18)26(33)29/h11-14,29H,10,15-16H2,1-9H3,(H,30,35)/b29-26-.

What are the key properties of 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?

2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67138392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).