methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate

C23H29NO2 — CID 139837992

IUPACmethyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate
SMILESCOC(=O)c1cccc(C(N[C@H](C)C2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C23H29NO2/c1-17(18-10-5-3-6-11-18)24-22(19-12-7-4-8-13-19)20-14-9-15-21(16-20)23(25)26-2/h4,7-9,12-18,22,24H,3,5-6,10-11H2,1-2H3/t17-,22?/m1/s1
InChIKeyRGUZHQPAEZPEFC-PLEWWHCXSA-N
MW351.49 g/mol
LogP5.12
Rot. Bonds6

About methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate

methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate (PubChem CID 139837992) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate
PubChem CID139837992
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namemethyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate
SMILESCOC(=O)c1cccc(C(N[C@H](C)C2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C23H29NO2/c1-17(18-10-5-3-6-11-18)24-22(19-12-7-4-8-13-19)20-14-9-15-21(16-20)23(25)26-2/h4,7-9,12-18,22,24H,3,5-6,10-11H2,1-2H3/t17-,22?/m1/s1
InChIKeyRGUZHQPAEZPEFC-PLEWWHCXSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride
CID 171270805
methyl 3-[amino(cyclopentyl)methyl]benzoate
CID 105493090
3-[(1-cyclohexylethylamino)-(4-methoxyphenyl)methyl]aniline
CID 18334181
3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
CID 70189187
4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
CID 139791611
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
(1S)-1-cyclopentyl-N-[(1R)-1-phenylethyl]ethanamine
CID 67209455
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate?
The IUPAC name of methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate (CID 139837992) is methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate?
The canonical SMILES for methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate is COC(=O)c1cccc(C(N[C@H](C)C2CCCCC2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate?
The InChIKey is RGUZHQPAEZPEFC-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(18-10-5-3-6-11-18)24-22(19-12-7-4-8-13-19)20-14-9-15-21(16-20)23(25)26-2/h4,7-9,12-18,22,24H,3,5-6,10-11H2,1-2H3/t17-,22?/m1/s1.
What are the key properties of methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate?
methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate has a molecular weight of 351.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate is sourced from PubChem (CID 139837992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).