(3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine

C21H36N4 — CID 166886712

IUPAC(3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine
SMILESC/C=C\C(=C/C(C)NC)N(CCC)C1=C(C)C=C(N2CCCC2)CN1
InChIInChI=1S/C21H36N4/c1-6-10-19(15-18(4)22-5)25(11-7-2)21-17(3)14-20(16-23-21)24-12-8-9-13-24/h6,10,14-15,18,22-23H,7-9,11-13,16H2,1-5H3/b10-6-,19-15+
InChIKeyBRACGQQAPQCNNN-KMDUGWTISA-N
MW344.55 g/mol
LogP3.58
Rot. Bonds8

About (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine

(3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine (PubChem CID 166886712) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine.

Molecular Properties

Compound Name(3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine
PubChem CID166886712
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name(3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine
SMILESC/C=C\C(=C/C(C)NC)N(CCC)C1=C(C)C=C(N2CCCC2)CN1
InChIInChI=1S/C21H36N4/c1-6-10-19(15-18(4)22-5)25(11-7-2)21-17(3)14-20(16-23-21)24-12-8-9-13-24/h6,10,14-15,18,22-23H,7-9,11-13,16H2,1-5H3/b10-6-,19-15+
InChIKeyBRACGQQAPQCNNN-KMDUGWTISA-N
XLogP3.58
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine?
The IUPAC name of (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine (CID 166886712) is (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine.
What is the SMILES notation for (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine?
The canonical SMILES for (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine is C/C=C\C(=C/C(C)NC)N(CCC)C1=C(C)C=C(N2CCCC2)CN1.
What is the InChIKey of (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine?
The InChIKey is BRACGQQAPQCNNN-KMDUGWTISA-N. The full InChI is InChI=1S/C21H36N4/c1-6-10-19(15-18(4)22-5)25(11-7-2)21-17(3)14-20(16-23-21)24-12-8-9-13-24/h6,10,14-15,18,22-23H,7-9,11-13,16H2,1-5H3/b10-6-,19-15+.
What are the key properties of (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine?
(3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine has a molecular weight of 344.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-N-methyl-4-N-(5-methyl-3-pyrrolidin-1-yl-1,2-dihydropyridin-6-yl)-4-N-propylhepta-3,5-diene-2,4-diamine is sourced from PubChem (CID 166886712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).