4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine

C18H23N3 — CID 176525253

IUPAC4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine
SMILESC=C=CC1=CC(NC2=CN=C(NC(=C)C)CC2C)=C(C)C1
InChIInChI=1S/C18H23N3/c1-6-7-15-8-13(4)16(10-15)21-17-11-19-18(9-14(17)5)20-12(2)3/h7,10-11,14,21H,1-2,8-9H2,3-5H3,(H,19,20)
InChIKeyPSBVKCSQDGMMRE-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.92
Rot. Bonds4

About 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine

4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine (PubChem CID 176525253) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine.

Molecular Properties

Compound Name4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine
PubChem CID176525253
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine
SMILESC=C=CC1=CC(NC2=CN=C(NC(=C)C)CC2C)=C(C)C1
InChIInChI=1S/C18H23N3/c1-6-7-15-8-13(4)16(10-15)21-17-11-19-18(9-14(17)5)20-12(2)3/h7,10-11,14,21H,1-2,8-9H2,3-5H3,(H,19,20)
InChIKeyPSBVKCSQDGMMRE-UHFFFAOYSA-N
XLogP3.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine?
The IUPAC name of 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine (CID 176525253) is 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine.
What is the SMILES notation for 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine?
The canonical SMILES for 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine is C=C=CC1=CC(NC2=CN=C(NC(=C)C)CC2C)=C(C)C1.
What is the InChIKey of 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine?
The InChIKey is PSBVKCSQDGMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-6-7-15-8-13(4)16(10-15)21-17-11-19-18(9-14(17)5)20-12(2)3/h7,10-11,14,21H,1-2,8-9H2,3-5H3,(H,19,20).
What are the key properties of 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine?
4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine has a molecular weight of 281.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine is sourced from PubChem (CID 176525253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).