3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid

C24H27BrN4O2 — CID 3814783

IUPAC3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCc1ccccn1)C(NCCc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C24H27BrN4O2/c25-19-9-7-18(8-10-19)23(29-16-12-21-6-2-4-14-28-21)22(24(30)31)17-26-15-11-20-5-1-3-13-27-20/h1-10,13-14,22-23,26,29H,11-12,15-17H2,(H,30,31)
InChIKeyQZXMIQYJOHCVQE-UHFFFAOYSA-N
MW483.41 g/mol
LogP3.65
Rot. Bonds12

About 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid

3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid (PubChem CID 3814783) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid
PubChem CID3814783
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCc1ccccn1)C(NCCc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C24H27BrN4O2/c25-19-9-7-18(8-10-19)23(29-16-12-21-6-2-4-14-28-21)22(24(30)31)17-26-15-11-20-5-1-3-13-27-20/h1-10,13-14,22-23,26,29H,11-12,15-17H2,(H,30,31)
InChIKeyQZXMIQYJOHCVQE-UHFFFAOYSA-N
XLogP3.65
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(2-pyridin-2-ylethylamino)propane-1,2-diol
CID 61149855
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
2-diphenylphosphanyl-2-(2-pyridin-2-ylethylamino)acetic acid
CID 132557517
1-(4-bromophenyl)-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 103522112
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 108902321
2-methyl-3-(2-pyridin-2-ylethylamino)propan-1-ol
CID 65036147
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-(4-bromophenoxy)-N-(2-pyridin-2-ylethyl)propanamide
CID 51164070
1-N-(2-pyridin-2-ylethyl)propane-1,2-diamine
CID 115196859
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 842504
2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propanoic acid
CID 114897299
1-[(4-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108899435

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid (CID 3814783) is 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid is O=C(O)C(CNCCc1ccccn1)C(NCCc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid?
The InChIKey is QZXMIQYJOHCVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c25-19-9-7-18(8-10-19)23(29-16-12-21-6-2-4-14-28-21)22(24(30)31)17-26-15-11-20-5-1-3-13-27-20/h1-10,13-14,22-23,26,29H,11-12,15-17H2,(H,30,31).
What are the key properties of 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid?
3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid has a molecular weight of 483.41 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(2-pyridin-2-ylethylamino)-2-[(2-pyridin-2-ylethylamino)methyl]propanoic acid is sourced from PubChem (CID 3814783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).