[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride

C20H28ClN3O — CID 119467725

IUPAC[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCCCC2CN)c(C)n1Cc1ccccc1.Cl
InChIInChI=1S/C20H27N3O.ClH/c1-15-12-19(20(24)22-11-7-6-10-18(22)13-21)16(2)23(15)14-17-8-4-3-5-9-17;/h3-5,8-9,12,18H,6-7,10-11,13-14,21H2,1-2H3;1H
InChIKeyFVDMHEMXFSHINP-UHFFFAOYSA-N
MW361.92 g/mol
LogP3.53
Rot. Bonds4

About [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride

[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride (PubChem CID 119467725) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
PubChem CID119467725
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCCCC2CN)c(C)n1Cc1ccccc1.Cl
InChIInChI=1S/C20H27N3O.ClH/c1-15-12-19(20(24)22-11-7-6-10-18(22)13-21)16(2)23(15)14-17-8-4-3-5-9-17;/h3-5,8-9,12,18H,6-7,10-11,13-14,21H2,1-2H3;1H
InChIKeyFVDMHEMXFSHINP-UHFFFAOYSA-N
XLogP3.53
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856
(3-aminopiperidin-1-yl)-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119379195
[2-(aminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119468484
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119594525
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110880506
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575161
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
CID 119467434

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride (CID 119467725) is [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride is Cc1cc(C(=O)N2CCCCC2CN)c(C)n1Cc1ccccc1.Cl.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride?
The InChIKey is FVDMHEMXFSHINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.ClH/c1-15-12-19(20(24)22-11-7-6-10-18(22)13-21)16(2)23(15)14-17-8-4-3-5-9-17;/h3-5,8-9,12,18H,6-7,10-11,13-14,21H2,1-2H3;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride has a molecular weight of 361.92 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119467725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).