3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol

C21H41N3O2 — CID 90894918

IUPAC3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NC(C)CCN(CC)CC)c1O
InChIInChI=1S/C21H41N3O2/c1-5-8-9-10-11-12-13-15-24-20(25)17-19(21(24)26)22-18(4)14-16-23(6-2)7-3/h17-18,22,25-26H,5-16H2,1-4H3
InChIKeyGMXFZDUODVPBNU-UHFFFAOYSA-N
MW367.58 g/mol
LogP5.18
Rot. Bonds15

About 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol

3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol (PubChem CID 90894918) has the molecular formula C21H41N3O2 and a molecular weight of 367.58 g/mol. Its IUPAC name is 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol
PubChem CID90894918
Molecular FormulaC21H41N3O2
Molecular Weight367.58 g/mol
Exact Mass367.32
IUPAC Name3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NC(C)CCN(CC)CC)c1O
InChIInChI=1S/C21H41N3O2/c1-5-8-9-10-11-12-13-15-24-20(25)17-19(21(24)26)22-18(4)14-16-23(6-2)7-3/h17-18,22,25-26H,5-16H2,1-4H3
InChIKeyGMXFZDUODVPBNU-UHFFFAOYSA-N
XLogP5.18
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol?
The IUPAC name of 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol (CID 90894918) is 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol.
What is the SMILES notation for 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol?
The canonical SMILES for 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol is CCCCCCCCCn1c(O)cc(NC(C)CCN(CC)CC)c1O.
What is the InChIKey of 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol?
The InChIKey is GMXFZDUODVPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O2/c1-5-8-9-10-11-12-13-15-24-20(25)17-19(21(24)26)22-18(4)14-16-23(6-2)7-3/h17-18,22,25-26H,5-16H2,1-4H3.
What are the key properties of 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol?
3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol has a molecular weight of 367.58 g/mol, XLogP of 5.18, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butan-2-ylamino]-1-nonylpyrrole-2,5-diol is sourced from PubChem (CID 90894918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).