1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea

C25H46N4O2 — CID 18968673

IUPAC1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)NNC(=O)CCCCCn1cccc1
InChIInChI=1S/C25H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-26-25(31)28-27-24(30)19-14-13-16-21-29-22-17-18-23-29/h17-18,22-23H,2-16,19-21H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyYSAMEIXSLSDCDB-UHFFFAOYSA-N
MW434.67 g/mol
LogP6.08
Rot. Bonds19

About 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea

1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea (PubChem CID 18968673) has the molecular formula C25H46N4O2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea.

Molecular Properties

Compound Name1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea
PubChem CID18968673
Molecular FormulaC25H46N4O2
Molecular Weight434.67 g/mol
Exact Mass434.36
IUPAC Name1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)NNC(=O)CCCCCn1cccc1
InChIInChI=1S/C25H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-26-25(31)28-27-24(30)19-14-13-16-21-29-22-17-18-23-29/h17-18,22-23H,2-16,19-21H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyYSAMEIXSLSDCDB-UHFFFAOYSA-N
XLogP6.08
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hexadecyl-3-pyrrol-1-ylurea
CID 139748403
N'-(2-pyrrol-1-ylethyl)pentanehydrazide
CID 141005954
N-octyl-4-(1H-pyrrol-1-yl)butanamide
CID 49741152
N-(12-(1H-Pyrrol-1-yl)dodecyl)acetamide
CID 71416959
1-N',8-N'-bis(3-pyrrol-1-ylpropanoyl)octanedihydrazide
CID 102432350
3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]propanamide
CID 131914341

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea?
The IUPAC name of 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea (CID 18968673) is 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea.
What is the SMILES notation for 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea?
The canonical SMILES for 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea is CCCCCCCCCCCCCCNC(=O)NNC(=O)CCCCCn1cccc1.
What is the InChIKey of 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea?
The InChIKey is YSAMEIXSLSDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-26-25(31)28-27-24(30)19-14-13-16-21-29-22-17-18-23-29/h17-18,22-23H,2-16,19-21H2,1H3,(H,27,30)(H2,26,28,31).
What are the key properties of 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea?
1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea has a molecular weight of 434.67 g/mol, XLogP of 6.08, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyrrol-1-ylhexanoylamino)-3-tetradecylurea is sourced from PubChem (CID 18968673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).