N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride

C14H27Cl2N3O — CID 154910983

IUPACN-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCN(CCN1CCCCCC1)C(=O)C1C=CCN1.Cl.Cl
InChIInChI=1S/C14H25N3O.2ClH/c1-16(14(18)13-7-6-8-15-13)11-12-17-9-4-2-3-5-10-17;;/h6-7,13,15H,2-5,8-12H2,1H3;2*1H
InChIKeyBOXDNUIWDCEIHC-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.69
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride

N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 154910983) has the molecular formula C14H27Cl2N3O and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
PubChem CID154910983
Molecular FormulaC14H27Cl2N3O
Molecular Weight324.30 g/mol
Exact Mass323.15
IUPAC NameN-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCN(CCN1CCCCCC1)C(=O)C1C=CCN1.Cl.Cl
InChIInChI=1S/C14H25N3O.2ClH/c1-16(14(18)13-7-6-8-15-13)11-12-17-9-4-2-3-5-10-17;;/h6-7,13,15H,2-5,8-12H2,1H3;2*1H
InChIKeyBOXDNUIWDCEIHC-UHFFFAOYSA-N
XLogP1.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122559026
(2S)-N-methyl-N-(2-pyrrolidin-1-ylethyl)piperidine-2-carboxamide
CID 95031613
4-hydroxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 63207272
N-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide
CID 107436470
(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride
CID 154912377
N-methyl-6-(methylaminomethyl)-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide
CID 59932394
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
CID 154910556
N,3,3-trimethyl-N-(2-piperidin-1-ylethyl)butanamide
CID 110753417
N-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46966420
(2S)-2-N-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-1,2-dicarboxamide
CID 136580497
(2R)-N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 97279230
N-methyl-N-[(E)-3-phenylprop-2-enyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122559347

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride (CID 154910983) is N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride is CN(CCN1CCCCCC1)C(=O)C1C=CCN1.Cl.Cl.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is BOXDNUIWDCEIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O.2ClH/c1-16(14(18)13-7-6-8-15-13)11-12-17-9-4-2-3-5-10-17;;/h6-7,13,15H,2-5,8-12H2,1H3;2*1H.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 324.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154910983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).