N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine

C26H34N4 — CID 146245509

IUPACN-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NCCCC)n2)c1
InChIInChI=1S/C26H34N4/c1-7-10-16-28-26-24(20(8-2)18-27-4)14-15-25(29-26)23-13-11-12-22(17-23)21(9-3)19-30(5)6/h8-9,11-15,17-19H,3,7,10,16H2,1-2,4-6H3,(H,28,29)/b20-8+,21-19+,27-18+
InChIKeyXFYJLOKMBYGLLD-IQYYGLBZSA-N
MW402.59 g/mol
LogP6.15
Rot. Bonds10

About N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine

N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine (PubChem CID 146245509) has the molecular formula C26H34N4 and a molecular weight of 402.59 g/mol. Its IUPAC name is N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
PubChem CID146245509
Molecular FormulaC26H34N4
Molecular Weight402.59 g/mol
Exact Mass402.28
IUPAC NameN-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NCCCC)n2)c1
InChIInChI=1S/C26H34N4/c1-7-10-16-28-26-24(20(8-2)18-27-4)14-15-25(29-26)23-13-11-12-22(17-23)21(9-3)19-30(5)6/h8-9,11-15,17-19H,3,7,10,16H2,1-2,4-6H3,(H,28,29)/b20-8+,21-19+,27-18+
InChIKeyXFYJLOKMBYGLLD-IQYYGLBZSA-N
XLogP6.15
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?
The IUPAC name of N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine (CID 146245509) is N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine.
What is the SMILES notation for N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?
The canonical SMILES for N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NCCCC)n2)c1.
What is the InChIKey of N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?
The InChIKey is XFYJLOKMBYGLLD-IQYYGLBZSA-N. The full InChI is InChI=1S/C26H34N4/c1-7-10-16-28-26-24(20(8-2)18-27-4)14-15-25(29-26)23-13-11-12-22(17-23)21(9-3)19-30(5)6/h8-9,11-15,17-19H,3,7,10,16H2,1-2,4-6H3,(H,28,29)/b20-8+,21-19+,27-18+.
What are the key properties of N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?
N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine has a molecular weight of 402.59 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine is sourced from PubChem (CID 146245509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).