2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine

C21H32N2 — CID 135233389

IUPAC2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(N)=C(C(=C)CC)C(=C)C1
InChIInChI=1S/C21H32N2/c1-7-15(3)21-17(5)13-19(14-20(21)22)16(4)11-9-10-12-23-18(6)8-2/h10,12,14,16,23H,3,5-9,11,13,22H2,1-2,4H3/b12-10+
InChIKeyGRLDYWCPPBQEER-ZRDIBKRKSA-N
MW312.50 g/mol
LogP5.49
Rot. Bonds9

About 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine

2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine (PubChem CID 135233389) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine
PubChem CID135233389
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(N)=C(C(=C)CC)C(=C)C1
InChIInChI=1S/C21H32N2/c1-7-15(3)21-17(5)13-19(14-20(21)22)16(4)11-9-10-12-23-18(6)8-2/h10,12,14,16,23H,3,5-9,11,13,22H2,1-2,4H3/b12-10+
InChIKeyGRLDYWCPPBQEER-ZRDIBKRKSA-N
XLogP5.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine (CID 135233389) is 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine is C=C(CC)N/C=C/CCC(C)C1=CC(N)=C(C(=C)CC)C(=C)C1.
What is the InChIKey of 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is GRLDYWCPPBQEER-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H32N2/c1-7-15(3)21-17(5)13-19(14-20(21)22)16(4)11-9-10-12-23-18(6)8-2/h10,12,14,16,23H,3,5-9,11,13,22H2,1-2,4H3/b12-10+.
What are the key properties of 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine?
2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 312.50 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 135233389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).