(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine

C24H29N3 — CID 145086661

IUPAC(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2nc(C)c(C(=C/C)/C=N/C)cc2C)c1
InChIInChI=1S/C24H29N3/c1-8-19(15-25-5)23-13-17(3)24(26-18(23)4)22-12-10-11-21(14-22)20(9-2)16-27(6)7/h8-16H,2H2,1,3-7H3/b19-8+,20-16+,25-15+
InChIKeyCXGZWTOJNKGZCX-LPKVIQCUSA-N
MW359.52 g/mol
LogP5.56
Rot. Bonds6

About (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine

(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine (PubChem CID 145086661) has the molecular formula C24H29N3 and a molecular weight of 359.52 g/mol. Its IUPAC name is (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
PubChem CID145086661
Molecular FormulaC24H29N3
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC Name(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2nc(C)c(C(=C/C)/C=N/C)cc2C)c1
InChIInChI=1S/C24H29N3/c1-8-19(15-25-5)23-13-17(3)24(26-18(23)4)22-12-10-11-21(14-22)20(9-2)16-27(6)7/h8-16H,2H2,1,3-7H3/b19-8+,20-16+,25-15+
InChIKeyCXGZWTOJNKGZCX-LPKVIQCUSA-N
XLogP5.56
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine (CID 145086661) is (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine is C=C/C(=C\N(C)C)c1cccc(-c2nc(C)c(C(=C/C)/C=N/C)cc2C)c1.
What is the InChIKey of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?
The InChIKey is CXGZWTOJNKGZCX-LPKVIQCUSA-N. The full InChI is InChI=1S/C24H29N3/c1-8-19(15-25-5)23-13-17(3)24(26-18(23)4)22-12-10-11-21(14-22)20(9-2)16-27(6)7/h8-16H,2H2,1,3-7H3/b19-8+,20-16+,25-15+.
What are the key properties of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine?
(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine has a molecular weight of 359.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 145086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).