methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate

C26H44N4O2 — CID 90143714

IUPACmethyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
SMILESCCN(c1cc(CN2CCCN(C)CC2)cc(C(=O)OC)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C26H44N4O2/c1-7-30(23-11-9-22(10-12-23)27(3)4)25-18-21(17-24(20(25)2)26(31)32-6)19-29-14-8-13-28(5)15-16-29/h17-18,22-23H,7-16,19H2,1-6H3
InChIKeyAOXKXTLBSCTJRI-UHFFFAOYSA-N
MW444.66 g/mol
LogP3.62
Rot. Bonds7

About methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate

methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate (PubChem CID 90143714) has the molecular formula C26H44N4O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
PubChem CID90143714
Molecular FormulaC26H44N4O2
Molecular Weight444.66 g/mol
Exact Mass444.35
IUPAC Namemethyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
SMILESCCN(c1cc(CN2CCCN(C)CC2)cc(C(=O)OC)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C26H44N4O2/c1-7-30(23-11-9-22(10-12-23)27(3)4)25-18-21(17-24(20(25)2)26(31)32-6)19-29-14-8-13-28(5)15-16-29/h17-18,22-23H,7-16,19H2,1-6H3
InChIKeyAOXKXTLBSCTJRI-UHFFFAOYSA-N
XLogP3.62
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate (CID 90143714) is methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate is CCN(c1cc(CN2CCCN(C)CC2)cc(C(=O)OC)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
The InChIKey is AOXKXTLBSCTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O2/c1-7-30(23-11-9-22(10-12-23)27(3)4)25-18-21(17-24(20(25)2)26(31)32-6)19-29-14-8-13-28(5)15-16-29/h17-18,22-23H,7-16,19H2,1-6H3.
What are the key properties of methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate has a molecular weight of 444.66 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate is sourced from PubChem (CID 90143714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).