N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide

C32H44ClN5O5 — CID 144906233

IUPACN-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide
SMILESCN/C(CCN(C)C)=C(/NC(=O)CC(C)(C)CNC(=O)C1=c2oc(COC)cc2=CC(Cl)C1C)C(=O)Nc1ccccc1
InChIInChI=1S/C32H44ClN5O5/c1-20-24(33)16-21-15-23(18-42-7)43-29(21)27(20)30(40)35-19-32(2,3)17-26(39)37-28(25(34-4)13-14-38(5)6)31(41)36-22-11-9-8-10-12-22/h8-12,15-16,20,24,34H,13-14,17-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,39)/b28-25+
InChIKeyXMUFKXBGXUTSMW-AZPGRJICSA-N
MW614.19 g/mol
LogP2.28
Rot. Bonds14

About N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide

N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide (PubChem CID 144906233) has the molecular formula C32H44ClN5O5 and a molecular weight of 614.19 g/mol. Its IUPAC name is N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide
PubChem CID144906233
Molecular FormulaC32H44ClN5O5
Molecular Weight614.19 g/mol
Exact Mass613.30
IUPAC NameN-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide
SMILESCN/C(CCN(C)C)=C(/NC(=O)CC(C)(C)CNC(=O)C1=c2oc(COC)cc2=CC(Cl)C1C)C(=O)Nc1ccccc1
InChIInChI=1S/C32H44ClN5O5/c1-20-24(33)16-21-15-23(18-42-7)43-29(21)27(20)30(40)35-19-32(2,3)17-26(39)37-28(25(34-4)13-14-38(5)6)31(41)36-22-11-9-8-10-12-22/h8-12,15-16,20,24,34H,13-14,17-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,39)/b28-25+
InChIKeyXMUFKXBGXUTSMW-AZPGRJICSA-N
XLogP2.28
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.19
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide (CID 144906233) is N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide is CN/C(CCN(C)C)=C(/NC(=O)CC(C)(C)CNC(=O)C1=c2oc(COC)cc2=CC(Cl)C1C)C(=O)Nc1ccccc1.
What is the InChIKey of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is XMUFKXBGXUTSMW-AZPGRJICSA-N. The full InChI is InChI=1S/C32H44ClN5O5/c1-20-24(33)16-21-15-23(18-42-7)43-29(21)27(20)30(40)35-19-32(2,3)17-26(39)37-28(25(34-4)13-14-38(5)6)31(41)36-22-11-9-8-10-12-22/h8-12,15-16,20,24,34H,13-14,17-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,39)/b28-25+.
What are the key properties of N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide?
N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 614.19 g/mol, XLogP of 2.28, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-(methoxymethyl)-6-methyl-5,6-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 144906233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).