N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide

C15H22N2O2 — CID 86266738

IUPACN-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
SMILESCn1cccc1C(O)CCNC(=O)C1CC=CCC1
InChIInChI=1S/C15H22N2O2/c1-17-11-5-8-13(17)14(18)9-10-16-15(19)12-6-3-2-4-7-12/h2-3,5,8,11-12,14,18H,4,6-7,9-10H2,1H3,(H,16,19)
InChIKeyNXIKQKVWWDJEAH-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.92
Rot. Bonds5

About N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide

N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide (PubChem CID 86266738) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
PubChem CID86266738
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
SMILESCn1cccc1C(O)CCNC(=O)C1CC=CCC1
InChIInChI=1S/C15H22N2O2/c1-17-11-5-8-13(17)14(18)9-10-16-15(19)12-6-3-2-4-7-12/h2-3,5,8,11-12,14,18H,4,6-7,9-10H2,1H3,(H,16,19)
InChIKeyNXIKQKVWWDJEAH-UHFFFAOYSA-N
XLogP1.92
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide (CID 86266738) is N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide is Cn1cccc1C(O)CCNC(=O)C1CC=CCC1.
What is the InChIKey of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is NXIKQKVWWDJEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17-11-5-8-13(17)14(18)9-10-16-15(19)12-6-3-2-4-7-12/h2-3,5,8,11-12,14,18H,4,6-7,9-10H2,1H3,(H,16,19).
What are the key properties of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 262.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 86266738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).