(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide

C20H24BrClN2O3 — CID 147871098

IUPAC(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc(Br)cc1)NC(O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C20H24BrClN2O3/c1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13/h4-9,11-12,17,19,24-25H,10H2,1-3H3,(H,23,26)/t17-,19?/m0/s1
InChIKeyHYPYYPKDHRZGKA-KKFHFHRHSA-N
MW455.78 g/mol
LogP3.83
Rot. Bonds8

About (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide

(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide (PubChem CID 147871098) has the molecular formula C20H24BrClN2O3 and a molecular weight of 455.78 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide
PubChem CID147871098
Molecular FormulaC20H24BrClN2O3
Molecular Weight455.78 g/mol
Exact Mass454.07
IUPAC Name(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc(Br)cc1)NC(O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C20H24BrClN2O3/c1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13/h4-9,11-12,17,19,24-25H,10H2,1-3H3,(H,23,26)/t17-,19?/m0/s1
InChIKeyHYPYYPKDHRZGKA-KKFHFHRHSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.78
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide (CID 147871098) is (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide is CNC(=O)[C@H](Cc1ccc(Br)cc1)NC(O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide?
The InChIKey is HYPYYPKDHRZGKA-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H24BrClN2O3/c1-12(2)27-18-9-6-14(11-16(18)22)19(25)24-17(20(26)23-3)10-13-4-7-15(21)8-5-13/h4-9,11-12,17,19,24-25H,10H2,1-3H3,(H,23,26)/t17-,19?/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide?
(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide has a molecular weight of 455.78 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide is sourced from PubChem (CID 147871098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).