1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide

C42H54N8O8 — CID 130305111

IUPAC1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
SMILESCOc1cc(OC)c(C(=O)NC2CCC(NC(=O)c3cccc(C(=O)NCCN)c3)CC2)cc1C(=O)NC1CCC(NC(=O)c2cccc(C(=O)NCCN)c2)CC1
InChIInChI=1S/C42H54N8O8/c1-57-35-24-36(58-2)34(42(56)50-32-15-11-30(12-16-32)48-40(54)28-8-4-6-26(22-28)38(52)46-20-18-44)23-33(35)41(55)49-31-13-9-29(10-14-31)47-39(53)27-7-3-5-25(21-27)37(51)45-19-17-43/h3-8,21-24,29-32H,9-20,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)
InChIKeyGPQWGQONBLDNCH-UHFFFAOYSA-N
MW798.94 g/mol
LogP2.02
Rot. Bonds16

About 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide

1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide (PubChem CID 130305111) has the molecular formula C42H54N8O8 and a molecular weight of 798.94 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
PubChem CID130305111
Molecular FormulaC42H54N8O8
Molecular Weight798.94 g/mol
Exact Mass798.41
IUPAC Name1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
SMILESCOc1cc(OC)c(C(=O)NC2CCC(NC(=O)c3cccc(C(=O)NCCN)c3)CC2)cc1C(=O)NC1CCC(NC(=O)c2cccc(C(=O)NCCN)c2)CC1
InChIInChI=1S/C42H54N8O8/c1-57-35-24-36(58-2)34(42(56)50-32-15-11-30(12-16-32)48-40(54)28-8-4-6-26(22-28)38(52)46-20-18-44)23-33(35)41(55)49-31-13-9-29(10-14-31)47-39(53)27-7-3-5-25(21-27)37(51)45-19-17-43/h3-8,21-24,29-32H,9-20,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)
InChIKeyGPQWGQONBLDNCH-UHFFFAOYSA-N
XLogP2.02
TPSA245.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.94
LogP ≤ 52.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

3-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109050721
3-N-cyclopropyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109050681
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
1-N-(2-aminoethyl)-3-N-[4-[2-[5-[2-[4-[[5-(2-aminoethylcarbamoyl)-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]-4-(2-amino-2-oxoethoxy)-2-methoxyphenyl]-2-oxoethyl]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 58359669
N-cyclopropyl-3-methoxybenzamide
CID 900156
3-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052154
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339
3-N-cyclopropyl-1-N-(3,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109050802
3-N-cyclopentyl-1-N-[2-(4-methoxyphenoxy)ethyl]benzene-1,3-dicarboxamide
CID 109051864
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
3-N-cyclohexyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052138
N-cyclopropyl-2-methoxy-5-phenylbenzamide
CID 110406431

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide (CID 130305111) is 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide is COc1cc(OC)c(C(=O)NC2CCC(NC(=O)c3cccc(C(=O)NCCN)c3)CC2)cc1C(=O)NC1CCC(NC(=O)c2cccc(C(=O)NCCN)c2)CC1.
What is the InChIKey of 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
The InChIKey is GPQWGQONBLDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O8/c1-57-35-24-36(58-2)34(42(56)50-32-15-11-30(12-16-32)48-40(54)28-8-4-6-26(22-28)38(52)46-20-18-44)23-33(35)41(55)49-31-13-9-29(10-14-31)47-39(53)27-7-3-5-25(21-27)37(51)45-19-17-43/h3-8,21-24,29-32H,9-20,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56).
What are the key properties of 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide has a molecular weight of 798.94 g/mol, XLogP of 2.02, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[[3-(2-aminoethylcarbamoyl)benzoyl]amino]cyclohexyl]-4,6-dimethoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 130305111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).