benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate

C46H55N3O7 — CID 161174199

IUPACbenzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCN(C)Cc1ccc(C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.O=C(NC1(C(=O)OCc2ccccc2)CCCCC1)c1ccc(CO)cc1
InChIInChI=1S/C24H30N2O3.C22H25NO4/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;24-15-17-9-11-19(12-10-17)20(25)23-22(13-5-2-6-14-22)21(26)27-16-18-7-3-1-4-8-18/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3,(H,25,27);1,3-4,7-12,24H,2,5-6,13-16H2,(H,23,25)
InChIKeyUROWDAXLTUBASK-UHFFFAOYSA-N
MW761.96 g/mol
LogP7.28
Rot. Bonds13

About benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate

benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 161174199) has the molecular formula C46H55N3O7 and a molecular weight of 761.96 g/mol. Its IUPAC name is benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID161174199
Molecular FormulaC46H55N3O7
Molecular Weight761.96 g/mol
Exact Mass761.40
IUPAC Namebenzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCN(C)Cc1ccc(C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.O=C(NC1(C(=O)OCc2ccccc2)CCCCC1)c1ccc(CO)cc1
InChIInChI=1S/C24H30N2O3.C22H25NO4/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;24-15-17-9-11-19(12-10-17)20(25)23-22(13-5-2-6-14-22)21(26)27-16-18-7-3-1-4-8-18/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3,(H,25,27);1,3-4,7-12,24H,2,5-6,13-16H2,(H,23,25)
InChIKeyUROWDAXLTUBASK-UHFFFAOYSA-N
XLogP7.28
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.96
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

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
benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate
CID 122152422
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
benzyl 1-[(5-aminopyridine-3-carbonyl)amino]cyclopropane-1-carboxylate
CID 67541912
benzyl 1-[[(8R)-8-methyl-8,8a-dihydronaphthalene-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 163886158
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate (CID 161174199) is benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate is CN(C)Cc1ccc(C(=O)NC2(C(=O)OCc3ccccc3)CCCCC2)cc1.O=C(NC1(C(=O)OCc2ccccc2)CCCCC1)c1ccc(CO)cc1.
What is the InChIKey of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is UROWDAXLTUBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.C22H25NO4/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;24-15-17-9-11-19(12-10-17)20(25)23-22(13-5-2-6-14-22)21(26)27-16-18-7-3-1-4-8-18/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3,(H,25,27);1,3-4,7-12,24H,2,5-6,13-16H2,(H,23,25).
What are the key properties of benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate?
benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 761.96 g/mol, XLogP of 7.28, 13 rotatable bonds, 3 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;benzyl 1-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 161174199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).