2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride

C16H27ClN4O2 — CID 119621202

IUPAC2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
SMILESCl.Cn1cc(C(N)=O)cc1C(=O)NCCNC1CCCCCC1
InChIInChI=1S/C16H26N4O2.ClH/c1-20-11-12(15(17)21)10-14(20)16(22)19-9-8-18-13-6-4-2-3-5-7-13;/h10-11,13,18H,2-9H2,1H3,(H2,17,21)(H,19,22);1H
InChIKeySZDATIJVLOFUFI-UHFFFAOYSA-N
MW342.87 g/mol
LogP1.59
Rot. Bonds6

About 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride

2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride (PubChem CID 119621202) has the molecular formula C16H27ClN4O2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
PubChem CID119621202
Molecular FormulaC16H27ClN4O2
Molecular Weight342.87 g/mol
Exact Mass342.18
IUPAC Name2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
SMILESCl.Cn1cc(C(N)=O)cc1C(=O)NCCNC1CCCCCC1
InChIInChI=1S/C16H26N4O2.ClH/c1-20-11-12(15(17)21)10-14(20)16(22)19-9-8-18-13-6-4-2-3-5-7-13;/h10-11,13,18H,2-9H2,1H3,(H2,17,21)(H,19,22);1H
InChIKeySZDATIJVLOFUFI-UHFFFAOYSA-N
XLogP1.59
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(cyclopropylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 62665276
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
CID 119612146
4-[2-(cycloheptylamino)ethylsulfamoyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119987196
2-N-(1-cyclopentylpyrrolidin-3-yl)-1-methylpyrrole-2,4-dicarboxamide
CID 167763974
4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 119352577
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide
CID 119612147
1-methyl-2-N-[2-(methylamino)propyl]pyrrole-2,4-dicarboxamide;hydrochloride
CID 120828344
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride
CID 70121204
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
CID 119619498
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide
CID 70121205
N-[2-(cycloheptylamino)ethyl]-2-oxo-1H-pyridine-4-carboxamide;hydrochloride
CID 119619715

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride?
The IUPAC name of 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride (CID 119621202) is 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride?
The canonical SMILES for 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride is Cl.Cn1cc(C(N)=O)cc1C(=O)NCCNC1CCCCCC1.
What is the InChIKey of 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride?
The InChIKey is SZDATIJVLOFUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.ClH/c1-20-11-12(15(17)21)10-14(20)16(22)19-9-8-18-13-6-4-2-3-5-7-13;/h10-11,13,18H,2-9H2,1H3,(H2,17,21)(H,19,22);1H.
What are the key properties of 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride?
2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 119621202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).