1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine

C22H27N3 — CID 143053391

IUPAC1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine
SMILESC=C(Nc1ccc(NC)cc1)/C(C)=C/N(C(=C)C)c1ccccc1C
InChIInChI=1S/C22H27N3/c1-16(2)25(22-10-8-7-9-17(22)3)15-18(4)19(5)24-21-13-11-20(23-6)12-14-21/h7-15,23-24H,1,5H2,2-4,6H3/b18-15+
InChIKeyJLQNSDDIBMUIEV-OBGWFSINSA-N
MW333.48 g/mol
LogP5.91
Rot. Bonds7

About 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine

1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine (PubChem CID 143053391) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine
PubChem CID143053391
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine
SMILESC=C(Nc1ccc(NC)cc1)/C(C)=C/N(C(=C)C)c1ccccc1C
InChIInChI=1S/C22H27N3/c1-16(2)25(22-10-8-7-9-17(22)3)15-18(4)19(5)24-21-13-11-20(23-6)12-14-21/h7-15,23-24H,1,5H2,2-4,6H3/b18-15+
InChIKeyJLQNSDDIBMUIEV-OBGWFSINSA-N
XLogP5.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.91
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 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine (CID 143053391) is 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine is C=C(Nc1ccc(NC)cc1)/C(C)=C/N(C(=C)C)c1ccccc1C.
What is the InChIKey of 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine?
The InChIKey is JLQNSDDIBMUIEV-OBGWFSINSA-N. The full InChI is InChI=1S/C22H27N3/c1-16(2)25(22-10-8-7-9-17(22)3)15-18(4)19(5)24-21-13-11-20(23-6)12-14-21/h7-15,23-24H,1,5H2,2-4,6H3/b18-15+.
What are the key properties of 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine?
1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine has a molecular weight of 333.48 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-[(3E)-3-methyl-4-(2-methyl-N-prop-1-en-2-ylanilino)buta-1,3-dien-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 143053391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).