4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride

C18H24ClN3O2 — CID 120649222

IUPAC4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCC(=O)c1cc(C(=O)N(CCCN)Cc2ccccc2)n(C)c1.Cl
InChIInChI=1S/C18H23N3O2.ClH/c1-14(22)16-11-17(20(2)13-16)18(23)21(10-6-9-19)12-15-7-4-3-5-8-15;/h3-5,7-8,11,13H,6,9-10,12,19H2,1-2H3;1H
InChIKeyLLRJLGPRILQASB-UHFFFAOYSA-N
MW349.86 g/mol
LogP2.64
Rot. Bonds7

About 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride

4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 120649222) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID120649222
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCC(=O)c1cc(C(=O)N(CCCN)Cc2ccccc2)n(C)c1.Cl
InChIInChI=1S/C18H23N3O2.ClH/c1-14(22)16-11-17(20(2)13-16)18(23)21(10-6-9-19)12-15-7-4-3-5-8-15;/h3-5,7-8,11,13H,6,9-10,12,19H2,1-2H3;1H
InChIKeyLLRJLGPRILQASB-UHFFFAOYSA-N
XLogP2.64
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride (CID 120649222) is 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride is CC(=O)c1cc(C(=O)N(CCCN)Cc2ccccc2)n(C)c1.Cl.
What is the InChIKey of 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is LLRJLGPRILQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.ClH/c1-14(22)16-11-17(20(2)13-16)18(23)21(10-6-9-19)12-15-7-4-3-5-8-15;/h3-5,7-8,11,13H,6,9-10,12,19H2,1-2H3;1H.
What are the key properties of 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride?
4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120649222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).