[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate

C25H29N3O2 — CID 1109626

IUPAC[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
SMILESCCN(CC)c1ccc(/N=C/c2cc(C)n(-c3ccc(OC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C25H29N3O2/c1-6-27(7-2)23-10-8-22(9-11-23)26-17-21-16-18(3)28(19(21)4)24-12-14-25(15-13-24)30-20(5)29/h8-17H,6-7H2,1-5H3/b26-17+
InChIKeyIETHPCTWYDUXPN-YZSQISJMSA-N
MW403.53 g/mol
LogP5.62
Rot. Bonds7

About [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate

[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate (PubChem CID 1109626) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
PubChem CID1109626
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
SMILESCCN(CC)c1ccc(/N=C/c2cc(C)n(-c3ccc(OC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C25H29N3O2/c1-6-27(7-2)23-10-8-22(9-11-23)26-17-21-16-18(3)28(19(21)4)24-12-14-25(15-13-24)30-20(5)29/h8-17H,6-7H2,1-5H3/b26-17+
InChIKeyIETHPCTWYDUXPN-YZSQISJMSA-N
XLogP5.62
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate (CID 1109626) is [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate is CCN(CC)c1ccc(/N=C/c2cc(C)n(-c3ccc(OC(C)=O)cc3)c2C)cc1.
What is the InChIKey of [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate?
The InChIKey is IETHPCTWYDUXPN-YZSQISJMSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-6-27(7-2)23-10-8-22(9-11-23)26-17-21-16-18(3)28(19(21)4)24-12-14-25(15-13-24)30-20(5)29/h8-17H,6-7H2,1-5H3/b26-17+.
What are the key properties of [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate?
[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate has a molecular weight of 403.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate is sourced from PubChem (CID 1109626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).