[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride

C18H22ClN3O2 — CID 119652316

IUPAC[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(C(=O)c2cc[nH]c2)cc1.Cl
InChIInChI=1S/C18H21N3O2.ClH/c1-19-12-16-3-2-10-21(16)18(23)14-6-4-13(5-7-14)17(22)15-8-9-20-11-15;/h4-9,11,16,19-20H,2-3,10,12H2,1H3;1H
InChIKeyADZFMKFXLVIXAV-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.49
Rot. Bonds5

About [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride

[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride (PubChem CID 119652316) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
PubChem CID119652316
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(C(=O)c2cc[nH]c2)cc1.Cl
InChIInChI=1S/C18H21N3O2.ClH/c1-19-12-16-3-2-10-21(16)18(23)14-6-4-13(5-7-14)17(22)15-8-9-20-11-15;/h4-9,11,16,19-20H,2-3,10,12H2,1H3;1H
InChIKeyADZFMKFXLVIXAV-UHFFFAOYSA-N
XLogP2.49
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
[4-[4-(methylamino)piperidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
CID 119564155
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 119649627
N-[[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide;hydrochloride
CID 119649550
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650528
[4-(1,3-dithiolan-2-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650154
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650091
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride?
The IUPAC name of [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride (CID 119652316) is [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride?
The canonical SMILES for [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride is CNCC1CCCN1C(=O)c1ccc(C(=O)c2cc[nH]c2)cc1.Cl.
What is the InChIKey of [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride?
The InChIKey is ADZFMKFXLVIXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.ClH/c1-19-12-16-3-2-10-21(16)18(23)14-6-4-13(5-7-14)17(22)15-8-9-20-11-15;/h4-9,11,16,19-20H,2-3,10,12H2,1H3;1H.
What are the key properties of [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride?
[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119652316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).