2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide

C29H40F2N6O4 — CID 88954016

IUPAC2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
SMILESC=C(C)O/N=C(\C)C1=CC(N(CC(=O)NCCNCC)CC(=O)N(C)N2Cc3ccccc3C2)=C(OC(F)F)CC1
InChIInChI=1S/C29H40F2N6O4/c1-6-32-13-14-33-27(38)18-36(19-28(39)35(5)37-16-23-9-7-8-10-24(23)17-37)25-15-22(21(4)34-41-20(2)3)11-12-26(25)40-29(30)31/h7-10,15,29,32H,2,6,11-14,16-19H2,1,3-5H3,(H,33,38)/b34-21+
InChIKeyKONGIRZTMJOZER-KEIPNQJHSA-N
MW574.67 g/mol
LogP3.50
Rot. Bonds15

About 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide

2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide (PubChem CID 88954016) has the molecular formula C29H40F2N6O4 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
PubChem CID88954016
Molecular FormulaC29H40F2N6O4
Molecular Weight574.67 g/mol
Exact Mass574.31
IUPAC Name2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
SMILESC=C(C)O/N=C(\C)C1=CC(N(CC(=O)NCCNCC)CC(=O)N(C)N2Cc3ccccc3C2)=C(OC(F)F)CC1
InChIInChI=1S/C29H40F2N6O4/c1-6-32-13-14-33-27(38)18-36(19-28(39)35(5)37-16-23-9-7-8-10-24(23)17-37)25-15-22(21(4)34-41-20(2)3)11-12-26(25)40-29(30)31/h7-10,15,29,32H,2,6,11-14,16-19H2,1,3-5H3,(H,33,38)/b34-21+
InChIKeyKONGIRZTMJOZER-KEIPNQJHSA-N
XLogP3.50
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?
The IUPAC name of 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide (CID 88954016) is 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide is C=C(C)O/N=C(\C)C1=CC(N(CC(=O)NCCNCC)CC(=O)N(C)N2Cc3ccccc3C2)=C(OC(F)F)CC1.
What is the InChIKey of 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?
The InChIKey is KONGIRZTMJOZER-KEIPNQJHSA-N. The full InChI is InChI=1S/C29H40F2N6O4/c1-6-32-13-14-33-27(38)18-36(19-28(39)35(5)37-16-23-9-7-8-10-24(23)17-37)25-15-22(21(4)34-41-20(2)3)11-12-26(25)40-29(30)31/h7-10,15,29,32H,2,6,11-14,16-19H2,1,3-5H3,(H,33,38)/b34-21+.
What are the key properties of 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?
2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide has a molecular weight of 574.67 g/mol, XLogP of 3.50, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-5-[(E)-C-methyl-N-prop-1-en-2-yloxycarbonimidoyl]cyclohexa-1,5-dien-1-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide is sourced from PubChem (CID 88954016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).