4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde

C35H39N5O2 — CID 143676582

IUPAC4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde
SMILESCCN(CCNc1ccc(NC)c(C)c1)c1cc(C)cc(C)n1.O=CC(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C19H28N4.C16H11NO2/c1-6-23(19-12-14(2)11-16(4)22-19)10-9-21-17-7-8-18(20-5)15(3)13-17;18-11-15(19)16-14(12-6-2-1-3-7-12)10-13-8-4-5-9-17(13)16/h7-8,11-13,20-21H,6,9-10H2,1-5H3;1-11H
InChIKeyIGWOUWOMJGRKNQ-UHFFFAOYSA-N
MW561.73 g/mol
LogP6.97
Rot. Bonds10

About 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde

4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde (PubChem CID 143676582) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde.

Molecular Properties

Compound Name4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde
PubChem CID143676582
Molecular FormulaC35H39N5O2
Molecular Weight561.73 g/mol
Exact Mass561.31
IUPAC Name4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde
SMILESCCN(CCNc1ccc(NC)c(C)c1)c1cc(C)cc(C)n1.O=CC(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C19H28N4.C16H11NO2/c1-6-23(19-12-14(2)11-16(4)22-19)10-9-21-17-7-8-18(20-5)15(3)13-17;18-11-15(19)16-14(12-6-2-1-3-7-12)10-13-8-4-5-9-17(13)16/h7-8,11-13,20-21H,6,9-10H2,1-5H3;1-11H
InChIKeyIGWOUWOMJGRKNQ-UHFFFAOYSA-N
XLogP6.97
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde?
The IUPAC name of 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde (CID 143676582) is 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde.
What is the SMILES notation for 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde?
The canonical SMILES for 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde is CCN(CCNc1ccc(NC)c(C)c1)c1cc(C)cc(C)n1.O=CC(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde?
The InChIKey is IGWOUWOMJGRKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4.C16H11NO2/c1-6-23(19-12-14(2)11-16(4)22-19)10-9-21-17-7-8-18(20-5)15(3)13-17;18-11-15(19)16-14(12-6-2-1-3-7-12)10-13-8-4-5-9-17(13)16/h7-8,11-13,20-21H,6,9-10H2,1-5H3;1-11H.
What are the key properties of 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde?
4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde has a molecular weight of 561.73 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(4,6-dimethyl-2-pyridinyl)-ethylamino]ethyl]-1-N,2-dimethylbenzene-1,4-diamine;2-oxo-2-(2-phenylindolizin-3-yl)acetaldehyde is sourced from PubChem (CID 143676582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).