benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C41H52N4O5 — CID 161439146

IUPACbenzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCN(C)Cc1ccc(C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.CN(C)Cc1ccc(C2=NC3(CCCCC3)C(=O)O2)cc1
InChIInChI=1S/C24H30N2O3.C17H22N2O2/c1-26(2)17-19-11-13-21(14-12-19)22(27)25-24(15-7-4-8-16-24)23(28)29-18-20-9-5-3-6-10-20;1-19(2)12-13-6-8-14(9-7-13)15-18-17(16(20)21-15)10-4-3-5-11-17/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3,(H,25,27);6-9H,3-5,10-12H2,1-2H3
InChIKeyVZARTKMJJCYUQX-UHFFFAOYSA-N
MW680.89 g/mol
LogP6.68
Rot. Bonds10

About benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 161439146) has the molecular formula C41H52N4O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Namebenzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID161439146
Molecular FormulaC41H52N4O5
Molecular Weight680.89 g/mol
Exact Mass680.39
IUPAC Namebenzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCN(C)Cc1ccc(C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.CN(C)Cc1ccc(C2=NC3(CCCCC3)C(=O)O2)cc1
InChIInChI=1S/C24H30N2O3.C17H22N2O2/c1-26(2)17-19-11-13-21(14-12-19)22(27)25-24(15-7-4-8-16-24)23(28)29-18-20-9-5-3-6-10-20;1-19(2)12-13-6-8-14(9-7-13)15-18-17(16(20)21-15)10-4-3-5-11-17/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3,(H,25,27);6-9H,3-5,10-12H2,1-2H3
InChIKeyVZARTKMJJCYUQX-UHFFFAOYSA-N
XLogP6.68
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 161439146) is benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is CN(C)Cc1ccc(C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.CN(C)Cc1ccc(C2=NC3(CCCCC3)C(=O)O2)cc1.
What is the InChIKey of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is VZARTKMJJCYUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.C17H22N2O2/c1-26(2)17-19-11-13-21(14-12-19)22(27)25-24(15-7-4-8-16-24)23(28)29-18-20-9-5-3-6-10-20;1-19(2)12-13-6-8-14(9-7-13)15-18-17(16(20)21-15)10-4-3-5-11-17/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3,(H,25,27);6-9H,3-5,10-12H2,1-2H3.
What are the key properties of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 680.89 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 161439146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).