N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine

C33H36N4 — CID 130431684

IUPACN-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine
SMILESCc1ccc(C)n1-c1cc(C(CCNCc2ccccc2)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C33H36N4/c1-24-15-16-25(2)36(24)32-21-30(22-33(35-32)37-26(3)17-18-27(37)4)31(29-13-9-6-10-14-29)19-20-34-23-28-11-7-5-8-12-28/h5-18,21-22,31,34H,19-20,23H2,1-4H3
InChIKeyZUKQTQUDUZDJGD-UHFFFAOYSA-N
MW488.68 g/mol
LogP7.21
Rot. Bonds9

About N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine

N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine (PubChem CID 130431684) has the molecular formula C33H36N4 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine
PubChem CID130431684
Molecular FormulaC33H36N4
Molecular Weight488.68 g/mol
Exact Mass488.29
IUPAC NameN-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine
SMILESCc1ccc(C)n1-c1cc(C(CCNCc2ccccc2)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C33H36N4/c1-24-15-16-25(2)36(24)32-21-30(22-33(35-32)37-26(3)17-18-27(37)4)31(29-13-9-6-10-14-29)19-20-34-23-28-11-7-5-8-12-28/h5-18,21-22,31,34H,19-20,23H2,1-4H3
InChIKeyZUKQTQUDUZDJGD-UHFFFAOYSA-N
XLogP7.21
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine 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

[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid
CID 130431764
4-[(3,3-diphenylpropylamino)methyl]-N,N-dimethylaniline
CID 162662144
N-benzyl-N'-(4,6-dimethylpyrimidin-2-yl)ethane-1,2-diamine
CID 102536498
N'-benzyl-1-phenylbutane-1,4-diamine
CID 55204537
N-benzyl-4-[[4-(benzylamino)-2-methylbutyl]-dimethylsilyl]-3-methylbutan-1-amine
CID 10597713
N-benzyl-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54807226
N-benzyl-2-(5-methylimidazol-1-yl)ethanamine
CID 18722767
N-[(5-methyl-3-pyridinyl)methyl]-3-phenylbutan-1-amine
CID 102880849
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
CID 22804690
N-(3,3-diphenylpropyl)-1-phenylmethanesulfonamide
CID 19680983
N-benzyl-2-methyl-6-phenylpyrimidin-4-amine
CID 16957885
4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 3149165

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine?
The IUPAC name of N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine (CID 130431684) is N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine is Cc1ccc(C)n1-c1cc(C(CCNCc2ccccc2)c2ccccc2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine?
The InChIKey is ZUKQTQUDUZDJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4/c1-24-15-16-25(2)36(24)32-21-30(22-33(35-32)37-26(3)17-18-27(37)4)31(29-13-9-6-10-14-29)19-20-34-23-28-11-7-5-8-12-28/h5-18,21-22,31,34H,19-20,23H2,1-4H3.
What are the key properties of N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine?
N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine has a molecular weight of 488.68 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 130431684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).