1-(dibenzylamino)propan-2-yl 3-methoxybenzoate

C25H27NO3 — CID 3968111

IUPAC1-(dibenzylamino)propan-2-yl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27NO3/c1-20(29-25(27)23-14-9-15-24(16-23)28-2)17-26(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-16,20H,17-19H2,1-2H3
InChIKeyFGLGZBNGRFNFPY-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.94
Rot. Bonds9

About 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate

1-(dibenzylamino)propan-2-yl 3-methoxybenzoate (PubChem CID 3968111) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate.

Molecular Properties

Compound Name1-(dibenzylamino)propan-2-yl 3-methoxybenzoate
PubChem CID3968111
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name1-(dibenzylamino)propan-2-yl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27NO3/c1-20(29-25(27)23-14-9-15-24(16-23)28-2)17-26(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-16,20H,17-19H2,1-2H3
InChIKeyFGLGZBNGRFNFPY-UHFFFAOYSA-N
XLogP4.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
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CID 2913104
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
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(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
3-methoxy-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
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[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598645
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
CID 69410109
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
2-[(3-methoxyphenyl)methoxy]-1-phenylpropan-1-one
CID 62030765
N,N-dibenzyl-3-(3-methoxyphenyl)-2-methylpentan-1-amine
CID 67306009

Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate?
The IUPAC name of 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate (CID 3968111) is 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate.
What is the SMILES notation for 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate?
The canonical SMILES for 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate is COc1cccc(C(=O)OC(C)CN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate?
The InChIKey is FGLGZBNGRFNFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-20(29-25(27)23-14-9-15-24(16-23)28-2)17-26(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-16,20H,17-19H2,1-2H3.
What are the key properties of 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate?
1-(dibenzylamino)propan-2-yl 3-methoxybenzoate has a molecular weight of 389.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)propan-2-yl 3-methoxybenzoate is sourced from PubChem (CID 3968111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).