7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride

C18H29Cl2F2N3O2 — CID 119882877

IUPAC7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
SMILESCl.Cl.NCCCCCCC(=O)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C18H27F2N3O2.2ClH/c19-18(20)25-16-8-5-4-7-15(16)23-12-10-14(13-23)22-17(24)9-3-1-2-6-11-21;;/h4-5,7-8,14,18H,1-3,6,9-13,21H2,(H,22,24);2*1H
InChIKeyMALNUISXQIODEL-UHFFFAOYSA-N
MW428.35 g/mol
LogP3.74
Rot. Bonds10

About 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride

7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride (PubChem CID 119882877) has the molecular formula C18H29Cl2F2N3O2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride.

Molecular Properties

Compound Name7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
PubChem CID119882877
Molecular FormulaC18H29Cl2F2N3O2
Molecular Weight428.35 g/mol
Exact Mass427.16
IUPAC Name7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
SMILESCl.Cl.NCCCCCCC(=O)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C18H27F2N3O2.2ClH/c19-18(20)25-16-8-5-4-7-15(16)23-12-10-14(13-23)22-17(24)9-3-1-2-6-11-21;;/h4-5,7-8,14,18H,1-3,6,9-13,21H2,(H,22,24);2*1H
InChIKeyMALNUISXQIODEL-UHFFFAOYSA-N
XLogP3.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(1-phenylpyrrolidin-3-yl)heptanamide
CID 119861676
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119882938
2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120646610
N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 124564998
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119942100
methyl 6-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111921914
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 91646113
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 56791669
N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 95629122
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86963270
3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002641

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride?
The IUPAC name of 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride (CID 119882877) is 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride.
What is the SMILES notation for 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride?
The canonical SMILES for 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride is Cl.Cl.NCCCCCCC(=O)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride?
The InChIKey is MALNUISXQIODEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2.2ClH/c19-18(20)25-16-8-5-4-7-15(16)23-12-10-14(13-23)22-17(24)9-3-1-2-6-11-21;;/h4-5,7-8,14,18H,1-3,6,9-13,21H2,(H,22,24);2*1H.
What are the key properties of 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride?
7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride has a molecular weight of 428.35 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride is sourced from PubChem (CID 119882877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).