2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide

C21H22BrFN4O3 — CID 11190747

IUPAC2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide
SMILESCOc1cc(CNC(Cc2cnc[nH]2)C(N)=O)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C21H22BrFN4O3/c1-29-19-7-14(9-26-18(21(24)28)8-16-10-25-12-27-16)6-17(22)20(19)30-11-13-3-2-4-15(23)5-13/h2-7,10,12,18,26H,8-9,11H2,1H3,(H2,24,28)(H,25,27)
InChIKeyBHFLFTWTMGVVOP-UHFFFAOYSA-N
MW477.33 g/mol
LogP3.09
Rot. Bonds10

About 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide

2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 11190747) has the molecular formula C21H22BrFN4O3 and a molecular weight of 477.33 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide
PubChem CID11190747
Molecular FormulaC21H22BrFN4O3
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Name2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide
SMILESCOc1cc(CNC(Cc2cnc[nH]2)C(N)=O)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C21H22BrFN4O3/c1-29-19-7-14(9-26-18(21(24)28)8-16-10-25-12-27-16)6-17(22)20(19)30-11-13-3-2-4-15(23)5-13/h2-7,10,12,18,26H,8-9,11H2,1H3,(H2,24,28)(H,25,27)
InChIKeyBHFLFTWTMGVVOP-UHFFFAOYSA-N
XLogP3.09
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126121041
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66528338
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716048
methyl 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]propanoate
CID 59596823
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66527723
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl-[1-(1H-imidazol-5-yl)ethyl]amino]-N-methylacetamide;hydrochloride
CID 66591385
3-(3-fluorophenyl)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 48850397
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide (CID 11190747) is 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide is COc1cc(CNC(Cc2cnc[nH]2)C(N)=O)cc(Br)c1OCc1cccc(F)c1.
What is the InChIKey of 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is BHFLFTWTMGVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O3/c1-29-19-7-14(9-26-18(21(24)28)8-16-10-25-12-27-16)6-17(22)20(19)30-11-13-3-2-4-15(23)5-13/h2-7,10,12,18,26H,8-9,11H2,1H3,(H2,24,28)(H,25,27).
What are the key properties of 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide?
2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 477.33 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 11190747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).