ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate

C24H31NO2 — CID 171314830

IUPACethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C24H31NO2/c1-3-27-23(26)24(2)16-14-22(15-17-24)25(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,22H,3,14-19H2,1-2H3
InChIKeyJYXLOPWZKHCMKJ-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.20
Rot. Bonds7

About ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate

ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate (PubChem CID 171314830) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
PubChem CID171314830
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Nameethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C24H31NO2/c1-3-27-23(26)24(2)16-14-22(15-17-24)25(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,22H,3,14-19H2,1-2H3
InChIKeyJYXLOPWZKHCMKJ-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(dibenzylamino)-1-methylcyclopentane-1-carboxylate
CID 171699728
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831
1-[3-(dibenzylamino)-1-methylcyclopentyl]propan-1-one
CID 174737781
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
CID 58010141
4-amino-1-[4-(dibenzylamino)-1-hydroxycyclohexyl]cyclohexan-1-ol
CID 175052692
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate
CID 158114073
[4-[4-(dibenzylamino)cyclohexyl]piperazin-1-yl] ethyl carbonate
CID 67293148
N,N-dibenzyl-3-bromo-3-methylcyclopentan-1-amine
CID 175131150
1-[[4-(dibenzylamino)cyclohexyl]oxymethyl]cyclopropan-1-ol
CID 129247626

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate (CID 171314830) is ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate?
The InChIKey is JYXLOPWZKHCMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-3-27-23(26)24(2)16-14-22(15-17-24)25(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,22H,3,14-19H2,1-2H3.
What are the key properties of ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate?
ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate has a molecular weight of 365.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 171314830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).