4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride

C21H28BrClN2O2 — CID 18983061

IUPAC4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCCCCN1CCCC1CNC(=O)c1cc(Br)c2ccccc2c1OC.Cl
InChIInChI=1S/C21H27BrN2O2.ClH/c1-3-4-11-24-12-7-8-15(24)14-23-21(25)18-13-19(22)16-9-5-6-10-17(16)20(18)26-2;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,23,25);1H
InChIKeyADLHRENZFBRAPV-UHFFFAOYSA-N
MW455.82 g/mol
LogP5.03
Rot. Bonds7

About 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride

4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 18983061) has the molecular formula C21H28BrClN2O2 and a molecular weight of 455.82 g/mol. Its IUPAC name is 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
PubChem CID18983061
Molecular FormulaC21H28BrClN2O2
Molecular Weight455.82 g/mol
Exact Mass454.10
IUPAC Name4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCCCCN1CCCC1CNC(=O)c1cc(Br)c2ccccc2c1OC.Cl
InChIInChI=1S/C21H27BrN2O2.ClH/c1-3-4-11-24-12-7-8-15(24)14-23-21(25)18-13-19(22)16-9-5-6-10-17(16)20(18)26-2;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,23,25);1H
InChIKeyADLHRENZFBRAPV-UHFFFAOYSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 10672913
4-chloro-1-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]naphthalene-2-carboxamide
CID 18983069
3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
3-bromo-6-hydroxy-2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]benzamide;hydrochloride
CID 21282684
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 101346624
2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 15664993
[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate
CID 70451507
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride (CID 18983061) is 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride is CCCCN1CCCC1CNC(=O)c1cc(Br)c2ccccc2c1OC.Cl.
What is the InChIKey of 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is ADLHRENZFBRAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2.ClH/c1-3-4-11-24-12-7-8-15(24)14-23-21(25)18-13-19(22)16-9-5-6-10-17(16)20(18)26-2;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,23,25);1H.
What are the key properties of 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride?
4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 455.82 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 18983061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).