2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione

C29H25N3O3 — CID 18414475

IUPAC2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCOc1cc(CNCCc2ccccc2)ccc1-c1cccc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C29H25N3O3/c1-35-26-18-21(19-30-17-16-20-8-3-2-4-9-20)14-15-24(26)25-12-7-13-27(31-25)32-28(33)22-10-5-6-11-23(22)29(32)34/h2-15,18,30H,16-17,19H2,1H3
InChIKeyIAMSIXANQYAJPC-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.89
Rot. Bonds8

About 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione

2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 18414475) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione
PubChem CID18414475
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCOc1cc(CNCCc2ccccc2)ccc1-c1cccc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C29H25N3O3/c1-35-26-18-21(19-30-17-16-20-8-3-2-4-9-20)14-15-24(26)25-12-7-13-27(31-25)32-28(33)22-10-5-6-11-23(22)29(32)34/h2-15,18,30H,16-17,19H2,1H3
InChIKeyIAMSIXANQYAJPC-UHFFFAOYSA-N
XLogP4.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770
2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17212453
5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione
CID 156771398
N-benzyl-2-[2,5-dimethoxy-4-(1,3-thiazol-4-yl)phenyl]ethanamine
CID 169266782
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione (CID 18414475) is 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione is COc1cc(CNCCc2ccccc2)ccc1-c1cccc(N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione?
The InChIKey is IAMSIXANQYAJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-35-26-18-21(19-30-17-16-20-8-3-2-4-9-20)14-15-24(26)25-12-7-13-27(31-25)32-28(33)22-10-5-6-11-23(22)29(32)34/h2-15,18,30H,16-17,19H2,1H3.
What are the key properties of 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione?
2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 463.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-methoxy-4-[(2-phenylethylamino)methyl]phenyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 18414475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).