2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide

C44H40N2O6 — CID 70882631

IUPAC2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide
SMILESO=C(CC1CCCCC1)Nc1ccc(-c2ccc(NC(=O)CC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C44H40N2O6/c47-35(23-25-11-3-1-4-12-25)45-33-21-19-27(37-39(33)43(51)31-17-9-7-15-29(31)41(37)49)28-20-22-34(46-36(48)24-26-13-5-2-6-14-26)40-38(28)42(50)30-16-8-10-18-32(30)44(40)52/h7-10,15-22,25-26H,1-6,11-14,23-24H2,(H,45,47)(H,46,48)
InChIKeyLPUCKZNFXDPDOR-UHFFFAOYSA-N
MW692.81 g/mol
LogP8.72
Rot. Bonds7

About 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide

2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide (PubChem CID 70882631) has the molecular formula C44H40N2O6 and a molecular weight of 692.81 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide
PubChem CID70882631
Molecular FormulaC44H40N2O6
Molecular Weight692.81 g/mol
Exact Mass692.29
IUPAC Name2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide
SMILESO=C(CC1CCCCC1)Nc1ccc(-c2ccc(NC(=O)CC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C44H40N2O6/c47-35(23-25-11-3-1-4-12-25)45-33-21-19-27(37-39(33)43(51)31-17-9-7-15-29(31)41(37)49)28-20-22-34(46-36(48)24-26-13-5-2-6-14-26)40-38(28)42(50)30-16-8-10-18-32(30)44(40)52/h7-10,15-22,25-26H,1-6,11-14,23-24H2,(H,45,47)(H,46,48)
InChIKeyLPUCKZNFXDPDOR-UHFFFAOYSA-N
XLogP8.72
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
CID 70882663
2-cyclohexyl-N-(2-phenylphenyl)acetamide
CID 1317156
2-cyclohexyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112793238
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
N-(2-bromophenyl)-2-cyclopentylacetamide
CID 24707693
2-cyano-N-[2-[(2-cyclopentylacetyl)amino]phenyl]acetamide
CID 108923007
N-(2-aminophenyl)-2-cyclopentylacetamide;hydrochloride
CID 119259903
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
N-(2-amino-4-bromophenyl)-2-cyclohexylacetamide
CID 43130499
2-cyclohexyl-N-(2-methoxyphenyl)acetamide
CID 880879
2-cyclohexyl-N-[2-[1-(methylamino)ethyl]phenyl]acetamide
CID 43507911

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide (CID 70882631) is 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide is O=C(CC1CCCCC1)Nc1ccc(-c2ccc(NC(=O)CC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide?
The InChIKey is LPUCKZNFXDPDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O6/c47-35(23-25-11-3-1-4-12-25)45-33-21-19-27(37-39(33)43(51)31-17-9-7-15-29(31)41(37)49)28-20-22-34(46-36(48)24-26-13-5-2-6-14-26)40-38(28)42(50)30-16-8-10-18-32(30)44(40)52/h7-10,15-22,25-26H,1-6,11-14,23-24H2,(H,45,47)(H,46,48).
What are the key properties of 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide?
2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide has a molecular weight of 692.81 g/mol, XLogP of 8.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide is sourced from PubChem (CID 70882631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).