N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride

C20H28ClN3O3 — CID 119479666

IUPACN-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1cc2occ(CC(=O)N3CCCC(C(=O)NCCN)C3)c2cc1C.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-13-8-17-16(12-26-18(17)9-14(13)2)10-19(24)23-7-3-4-15(11-23)20(25)22-6-5-21;/h8-9,12,15H,3-7,10-11,21H2,1-2H3,(H,22,25);1H
InChIKeyQJCICGDWNSRDPF-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.33
Rot. Bonds5

About N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119479666) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119479666
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC NameN-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1cc2occ(CC(=O)N3CCCC(C(=O)NCCN)C3)c2cc1C.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-13-8-17-16(12-26-18(17)9-14(13)2)10-19(24)23-7-3-4-15(11-23)20(25)22-6-5-21;/h8-9,12,15H,3-7,10-11,21H2,1-2H3,(H,22,25);1H
InChIKeyQJCICGDWNSRDPF-UHFFFAOYSA-N
XLogP2.33
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-[2-(5-bromo-2-methoxyphenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480672
N-(2-aminoethyl)-1-propanoylpiperidine-3-carboxamide;hydrochloride
CID 119385384
N-(2-aminoethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxamide
CID 119480111
N-(2-aminoethyl)-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482262
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
N-(2-aminoethyl)-1-[2-(2,6-difluorophenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482040
N-(2-aminoethyl)-1-(3,3-dimethylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119479684
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
N-(2-aminoethyl)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481974
N-(2-aminoethyl)-1-[2-(4-butylphenyl)acetyl]piperidine-3-carboxamide
CID 119482159
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride (CID 119479666) is N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride is Cc1cc2occ(CC(=O)N3CCCC(C(=O)NCCN)C3)c2cc1C.Cl.
What is the InChIKey of N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is QJCICGDWNSRDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c1-13-8-17-16(12-26-18(17)9-14(13)2)10-19(24)23-7-3-4-15(11-23)20(25)22-6-5-21;/h8-9,12,15H,3-7,10-11,21H2,1-2H3,(H,22,25);1H.
What are the key properties of N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119479666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).