4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine

C21H37N3 — CID 129171596

IUPAC4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine
SMILESC=C(CC(CCC)N/C(=C/CC)C1=NCC(C)=C1)NC(C)CCC
InChIInChI=1S/C21H37N3/c1-7-10-17(5)23-18(6)14-19(11-8-2)24-20(12-9-3)21-13-16(4)15-22-21/h12-13,17,19,23-24H,6-11,14-15H2,1-5H3/b20-12+
InChIKeyIDCRPYKCPADTTD-UDWIEESQSA-N
MW331.55 g/mol
LogP5.12
Rot. Bonds12

About 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine

4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine (PubChem CID 129171596) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine.

Molecular Properties

Compound Name4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine
PubChem CID129171596
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine
SMILESC=C(CC(CCC)N/C(=C/CC)C1=NCC(C)=C1)NC(C)CCC
InChIInChI=1S/C21H37N3/c1-7-10-17(5)23-18(6)14-19(11-8-2)24-20(12-9-3)21-13-16(4)15-22-21/h12-13,17,19,23-24H,6-11,14-15H2,1-5H3/b20-12+
InChIKeyIDCRPYKCPADTTD-UDWIEESQSA-N
XLogP5.12
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine?
The IUPAC name of 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine (CID 129171596) is 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine.
What is the SMILES notation for 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine?
The canonical SMILES for 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine is C=C(CC(CCC)N/C(=C/CC)C1=NCC(C)=C1)NC(C)CCC.
What is the InChIKey of 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine?
The InChIKey is IDCRPYKCPADTTD-UDWIEESQSA-N. The full InChI is InChI=1S/C21H37N3/c1-7-10-17(5)23-18(6)14-19(11-8-2)24-20(12-9-3)21-13-16(4)15-22-21/h12-13,17,19,23-24H,6-11,14-15H2,1-5H3/b20-12+.
What are the key properties of 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine?
4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine has a molecular weight of 331.55 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine is sourced from PubChem (CID 129171596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).