(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide

C20H20BrN3O2 — CID 25372368

IUPAC(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C20H20BrN3O2/c1-14(26-17-10-8-16(21)9-11-17)20(25)23-18(15-6-4-3-5-7-15)19-22-12-13-24(19)2/h3-14,18H,1-2H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyOYHBLQBUCMDXHU-KSSFIOAISA-N
MW414.30 g/mol
LogP3.86
Rot. Bonds6

About (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide

(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide (PubChem CID 25372368) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
PubChem CID25372368
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C20H20BrN3O2/c1-14(26-17-10-8-16(21)9-11-17)20(25)23-18(15-6-4-3-5-7-15)19-22-12-13-24(19)2/h3-14,18H,1-2H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyOYHBLQBUCMDXHU-KSSFIOAISA-N
XLogP3.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
(2R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methylphenoxy)propanamide
CID 25369016
(2R)-2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 40952493
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 47046905
4-(difluoromethoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25324448
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 40954034
2-(3-chlorophenoxy)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 55456727
1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea
CID 25356312
2-methylpropyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 110429248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide (CID 25372368) is (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1ccccc1)c1nccn1C.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The InChIKey is OYHBLQBUCMDXHU-KSSFIOAISA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-14(26-17-10-8-16(21)9-11-17)20(25)23-18(15-6-4-3-5-7-15)19-22-12-13-24(19)2/h3-14,18H,1-2H3,(H,23,25)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide has a molecular weight of 414.30 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide is sourced from PubChem (CID 25372368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).