1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone

C18H29N3O3 — CID 119663008

IUPAC1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C(=O)N2CCC(OCCCN)CC2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H29N3O3/c1-4-15-16(13(3)22)12(2)20-17(15)18(23)21-9-6-14(7-10-21)24-11-5-8-19/h14,20H,4-11,19H2,1-3H3
InChIKeyKWENFEDLWIUSGJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.06
Rot. Bonds7

About 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone

1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 119663008) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID119663008
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C(=O)N2CCC(OCCCN)CC2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H29N3O3/c1-4-15-16(13(3)22)12(2)20-17(15)18(23)21-9-6-14(7-10-21)24-11-5-8-19/h14,20H,4-11,19H2,1-3H3
InChIKeyKWENFEDLWIUSGJ-UHFFFAOYSA-N
XLogP2.06
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.06
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

1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120819242
[4-(3-aminopropoxy)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 79734997
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119664331
1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120997022
1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 120659774
N-[1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 52671099
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078
methyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79737000
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methyl-1,2-oxazol-5-yl)methanone
CID 79737157
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098277

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone (CID 119663008) is 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone is CCc1c(C(=O)N2CCC(OCCCN)CC2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is KWENFEDLWIUSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-15-16(13(3)22)12(2)20-17(15)18(23)21-9-6-14(7-10-21)24-11-5-8-19/h14,20H,4-11,19H2,1-3H3.
What are the key properties of 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 119663008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).