2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide

C28H36N4O2 — CID 58135086

IUPAC2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide
SMILES[C-]#[N+]c1ccc(N(CC(=O)NCCCC(C)C)CC(=O)N(C)C2Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-20(2)9-8-14-30-27(33)18-32(26-13-12-24(29-4)15-21(26)3)19-28(34)31(5)25-16-22-10-6-7-11-23(22)17-25/h6-7,10-13,15,20,25H,8-9,14,16-19H2,1-3,5H3,(H,30,33)
InChIKeyLIQUOOFSVYEODO-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.53
Rot. Bonds10

About 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide

2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide (PubChem CID 58135086) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide
PubChem CID58135086
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide
SMILES[C-]#[N+]c1ccc(N(CC(=O)NCCCC(C)C)CC(=O)N(C)C2Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-20(2)9-8-14-30-27(33)18-32(26-13-12-24(29-4)15-21(26)3)19-28(34)31(5)25-16-22-10-6-7-11-23(22)17-25/h6-7,10-13,15,20,25H,8-9,14,16-19H2,1-3,5H3,(H,30,33)
InChIKeyLIQUOOFSVYEODO-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
CID 58135443
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane
CID 162022660
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide
CID 58135326
2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane
CID 158304040
2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide
CID 58135345
2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 140561348
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-2-ylanilino)-N-(4-methylpentyl)acetamide
CID 58135070
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-5-ylanilino)-N-(4-methylpentyl)acetamide;methane
CID 161415423
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
CID 58135278
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide
CID 58135199
2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane
CID 161423625
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane
CID 159076452

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide (CID 58135086) is 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide is [C-]#[N+]c1ccc(N(CC(=O)NCCCC(C)C)CC(=O)N(C)C2Cc3ccccc3C2)c(C)c1.
What is the InChIKey of 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide?
The InChIKey is LIQUOOFSVYEODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-20(2)9-8-14-30-27(33)18-32(26-13-12-24(29-4)15-21(26)3)19-28(34)31(5)25-16-22-10-6-7-11-23(22)17-25/h6-7,10-13,15,20,25H,8-9,14,16-19H2,1-3,5H3,(H,30,33).
What are the key properties of 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide?
2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide has a molecular weight of 460.62 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).