[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate

C33H55BrN2O4 — CID 70451507

IUPAC[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIInChI=1S/C33H55BrN2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(37)40-30-25-27(34)24-29(32(30)39-3)33(38)35-26-28-21-20-23-36(28)5-2/h24-25,28H,4-23,26H2,1-3H3,(H,35,38)/t28-/m0/s1
InChIKeyIGNOZQKMWSNGFU-NDEPHWFRSA-N
MW623.72 g/mol
LogP8.84
Rot. Bonds22

About [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate

[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate (PubChem CID 70451507) has the molecular formula C33H55BrN2O4 and a molecular weight of 623.72 g/mol. Its IUPAC name is [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate.

Molecular Properties

Compound Name[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate
PubChem CID70451507
Molecular FormulaC33H55BrN2O4
Molecular Weight623.72 g/mol
Exact Mass622.33
IUPAC Name[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIInChI=1S/C33H55BrN2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(37)40-30-25-27(34)24-29(32(30)39-3)33(38)35-26-28-21-20-23-36(28)5-2/h24-25,28H,4-23,26H2,1-3H3,(H,35,38)/t28-/m0/s1
InChIKeyIGNOZQKMWSNGFU-NDEPHWFRSA-N
XLogP8.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696
4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 18983061
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 15664993

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate?
The IUPAC name of [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate (CID 70451507) is [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate.
What is the SMILES notation for [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate?
The canonical SMILES for [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2CC)c1OC.
What is the InChIKey of [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate?
The InChIKey is IGNOZQKMWSNGFU-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H55BrN2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(37)40-30-25-27(34)24-29(32(30)39-3)33(38)35-26-28-21-20-23-36(28)5-2/h24-25,28H,4-23,26H2,1-3H3,(H,35,38)/t28-/m0/s1.
What are the key properties of [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate?
[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate has a molecular weight of 623.72 g/mol, XLogP of 8.84, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate is sourced from PubChem (CID 70451507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).