(1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

C21H31N3 — CID 138666038

IUPAC(1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
SMILESC=N/C(NC1(C)CC1)=C(/C)C(C(=C)NCCC1=CC=CC1)=C(C)C
InChIInChI=1S/C21H31N3/c1-15(2)19(16(3)20(22-6)24-21(5)12-13-21)17(4)23-14-11-18-9-7-8-10-18/h7-9,23-24H,4,6,10-14H2,1-3,5H3/b20-16-
InChIKeyGXGSPADOHZZXTQ-SILNSSARSA-N
MW325.50 g/mol
LogP4.78
Rot. Bonds9

About (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

(1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (PubChem CID 138666038) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name(1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
PubChem CID138666038
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name(1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
SMILESC=N/C(NC1(C)CC1)=C(/C)C(C(=C)NCCC1=CC=CC1)=C(C)C
InChIInChI=1S/C21H31N3/c1-15(2)19(16(3)20(22-6)24-21(5)12-13-21)17(4)23-14-11-18-9-7-8-10-18/h7-9,23-24H,4,6,10-14H2,1-3,5H3/b20-16-
InChIKeyGXGSPADOHZZXTQ-SILNSSARSA-N
XLogP4.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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': '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)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The IUPAC name of (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (CID 138666038) is (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.
What is the SMILES notation for (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The canonical SMILES for (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is C=N/C(NC1(C)CC1)=C(/C)C(C(=C)NCCC1=CC=CC1)=C(C)C.
What is the InChIKey of (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The InChIKey is GXGSPADOHZZXTQ-SILNSSARSA-N. The full InChI is InChI=1S/C21H31N3/c1-15(2)19(16(3)20(22-6)24-21(5)12-13-21)17(4)23-14-11-18-9-7-8-10-18/h7-9,23-24H,4,6,10-14H2,1-3,5H3/b20-16-.
What are the key properties of (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
(1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine has a molecular weight of 325.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-N-(2-cyclopenta-1,3-dien-1-ylethyl)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is sourced from PubChem (CID 138666038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).