3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide

C29H47N5O4 — CID 159819745

IUPAC3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide
SMILESCCNC(=O)COc1cc(C(=O)NC2CCC(CN(C)C)CC2)cc(C(=O)NC2CCC(N(C)C)CC2)c1
InChIInChI=1S/C29H47N5O4/c1-6-30-27(35)19-38-26-16-21(28(36)31-23-9-7-20(8-10-23)18-33(2)3)15-22(17-26)29(37)32-24-11-13-25(14-12-24)34(4)5/h15-17,20,23-25H,6-14,18-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)
InChIKeyNMBRVNHXHDSVQA-UHFFFAOYSA-N
MW529.73 g/mol
LogP2.65
Rot. Bonds11

About 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide

3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide (PubChem CID 159819745) has the molecular formula C29H47N5O4 and a molecular weight of 529.73 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide
PubChem CID159819745
Molecular FormulaC29H47N5O4
Molecular Weight529.73 g/mol
Exact Mass529.36
IUPAC Name3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide
SMILESCCNC(=O)COc1cc(C(=O)NC2CCC(CN(C)C)CC2)cc(C(=O)NC2CCC(N(C)C)CC2)c1
InChIInChI=1S/C29H47N5O4/c1-6-30-27(35)19-38-26-16-21(28(36)31-23-9-7-20(8-10-23)18-33(2)3)15-22(17-26)29(37)32-24-11-13-25(14-12-24)34(4)5/h15-17,20,23-25H,6-14,18-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)
InChIKeyNMBRVNHXHDSVQA-UHFFFAOYSA-N
XLogP2.65
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[4-(dimethylamino)cyclohexyl]-1-N-[[4-(dimethylamino)cyclohexyl]methyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide
CID 144774746
1-N,3-N,5-N-tris(4-propylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67413322
N-cyclopentyl-4-[2-(ethylcarbamoylamino)-2-oxoethoxy]benzamide
CID 51100623
1-N-cyclopropyl-3-N,3-N-diethyl-5-methylbenzene-1,3-dicarboxamide
CID 91483552
N-cyclopropyl-3-[2-oxo-2-(2-phenoxyethylamino)ethoxy]benzamide
CID 60522738
CID 89056342
CID 89056342
2-chloro-N-[4-(dimethylamino)cyclohexyl]acetamide
CID 66565735
2-(4-aminophenoxy)-N-(4-ethylcyclohexyl)acetamide
CID 61466103
N-cyclopentyl-3,5-dimethoxybenzamide
CID 2303723
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid
CID 140735009
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide (CID 159819745) is 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide is CCNC(=O)COc1cc(C(=O)NC2CCC(CN(C)C)CC2)cc(C(=O)NC2CCC(N(C)C)CC2)c1.
What is the InChIKey of 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide?
The InChIKey is NMBRVNHXHDSVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O4/c1-6-30-27(35)19-38-26-16-21(28(36)31-23-9-7-20(8-10-23)18-33(2)3)15-22(17-26)29(37)32-24-11-13-25(14-12-24)34(4)5/h15-17,20,23-25H,6-14,18-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,37).
What are the key properties of 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide?
3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide has a molecular weight of 529.73 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 159819745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).