1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide

C22H28N4O3 — CID 50835015

IUPAC1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCCN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C22H28N4O3/c1-15(2)28-12-6-10-23-22(27)16-7-5-11-26(13-16)21-20-19(24-14-25-21)17-8-3-4-9-18(17)29-20/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3,(H,23,27)
InChIKeyJJLQNUFVTQMUFB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.52
Rot. Bonds7

About 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide

1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide (PubChem CID 50835015) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
PubChem CID50835015
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCCN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C22H28N4O3/c1-15(2)28-12-6-10-23-22(27)16-7-5-11-26(13-16)21-20-19(24-14-25-21)17-8-3-4-9-18(17)29-20/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3,(H,23,27)
InChIKeyJJLQNUFVTQMUFB-UHFFFAOYSA-N
XLogP3.52
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[3-(N-ethylanilino)propyl]piperidine-3-carboxamide
CID 51661845
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326963
(3R)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 51661841
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92897876
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
CID 92884501
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide
CID 51661850
(3R)-1-(6-phenylpyridazin-3-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 95065158
N-butyl-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 49431629
N-(3-propan-2-yloxypropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889432
N-(3-formamidopropyl)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 110436261
1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 50781449
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46393051

Frequently Asked Questions

What is the IUPAC name of 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The IUPAC name of 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide (CID 50835015) is 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide is CC(C)OCCCNC(=O)C1CCCN(c2ncnc3c2oc2ccccc23)C1.
What is the InChIKey of 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The InChIKey is JJLQNUFVTQMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(2)28-12-6-10-23-22(27)16-7-5-11-26(13-16)21-20-19(24-14-25-21)17-8-3-4-9-18(17)29-20/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3,(H,23,27).
What are the key properties of 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide is sourced from PubChem (CID 50835015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).