(3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine

C21H31N3 — CID 176960901

IUPAC(3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine
SMILESC=CNCc1cc(C)cnc1CNC(=C)/C=C\C(=C)C(C)CCC
InChIInChI=1S/C21H31N3/c1-7-9-17(4)18(5)10-11-19(6)23-15-21-20(14-22-8-2)12-16(3)13-24-21/h8,10-13,17,22-23H,2,5-7,9,14-15H2,1,3-4H3/b11-10-
InChIKeyUPMRUYWKGSXSFA-KHPPLWFESA-N
MW325.50 g/mol
LogP4.78
Rot. Bonds11

About (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine

(3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine (PubChem CID 176960901) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine
PubChem CID176960901
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name(3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine
SMILESC=CNCc1cc(C)cnc1CNC(=C)/C=C\C(=C)C(C)CCC
InChIInChI=1S/C21H31N3/c1-7-9-17(4)18(5)10-11-19(6)23-15-21-20(14-22-8-2)12-16(3)13-24-21/h8,10-13,17,22-23H,2,5-7,9,14-15H2,1,3-4H3/b11-10-
InChIKeyUPMRUYWKGSXSFA-KHPPLWFESA-N
XLogP4.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine?
The IUPAC name of (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine (CID 176960901) is (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine?
The canonical SMILES for (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine is C=CNCc1cc(C)cnc1CNC(=C)/C=C\C(=C)C(C)CCC.
What is the InChIKey of (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine?
The InChIKey is UPMRUYWKGSXSFA-KHPPLWFESA-N. The full InChI is InChI=1S/C21H31N3/c1-7-9-17(4)18(5)10-11-19(6)23-15-21-20(14-22-8-2)12-16(3)13-24-21/h8,10-13,17,22-23H,2,5-7,9,14-15H2,1,3-4H3/b11-10-.
What are the key properties of (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine?
(3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine has a molecular weight of 325.50 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[[3-[(ethenylamino)methyl]-5-methyl-2-pyridinyl]methyl]-6-methyl-5-methylidenenona-1,3-dien-2-amine is sourced from PubChem (CID 176960901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).