N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine

C29H44N4 — CID 102049036

IUPACN-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine
SMILESC/C(=N\CCN(C(C)C)C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C29H44N4/c1-19(2)25-13-11-14-26(20(3)4)29(25)31-24(10)28-16-12-15-27(32-28)23(9)30-17-18-33(21(5)6)22(7)8/h11-16,19-22H,17-18H2,1-10H3/b30-23+,31-24+
InChIKeyVUNJMSIYMIHWDU-OQXOEEKASA-N
MW448.70 g/mol
LogP7.40
Rot. Bonds10

About N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine

N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 102049036) has the molecular formula C29H44N4 and a molecular weight of 448.70 g/mol. Its IUPAC name is N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID102049036
Molecular FormulaC29H44N4
Molecular Weight448.70 g/mol
Exact Mass448.36
IUPAC NameN-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine
SMILESC/C(=N\CCN(C(C)C)C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C29H44N4/c1-19(2)25-13-11-14-26(20(3)4)29(25)31-24(10)28-16-12-15-27(32-28)23(9)30-17-18-33(21(5)6)22(7)8/h11-16,19-22H,17-18H2,1-10H3/b30-23+,31-24+
InChIKeyVUNJMSIYMIHWDU-OQXOEEKASA-N
XLogP7.40
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine (CID 102049036) is N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine is C/C(=N\CCN(C(C)C)C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is VUNJMSIYMIHWDU-OQXOEEKASA-N. The full InChI is InChI=1S/C29H44N4/c1-19(2)25-13-11-14-26(20(3)4)29(25)31-24(10)28-16-12-15-27(32-28)23(9)30-17-18-33(21(5)6)22(7)8/h11-16,19-22H,17-18H2,1-10H3/b30-23+,31-24+.
What are the key properties of N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine?
N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 448.70 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 102049036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).