3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde

C22H27N3O2 — CID 174411979

IUPAC3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde
SMILESO=CC1Oc2ccccc2CN1CCC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H27N3O2/c26-17-22-25(16-20-3-1-2-4-21(20)27-22)14-9-18-7-12-24(13-8-18)15-19-5-10-23-11-6-19/h1-6,10-11,17-18,22H,7-9,12-16H2
InChIKeyFBWYTVKNGAKRRW-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds6

About 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde

3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde (PubChem CID 174411979) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde.

Molecular Properties

Compound Name3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde
PubChem CID174411979
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde
SMILESO=CC1Oc2ccccc2CN1CCC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H27N3O2/c26-17-22-25(16-20-3-1-2-4-21(20)27-22)14-9-18-7-12-24(13-8-18)15-19-5-10-23-11-6-19/h1-6,10-11,17-18,22H,7-9,12-16H2
InChIKeyFBWYTVKNGAKRRW-UHFFFAOYSA-N
XLogP3.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methoxy]pyridine
CID 166602497
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
6-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
CID 141348603
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72879272
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42533137
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 42516837
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
CID 10066740
4-[(4-ethenylpiperidin-1-yl)methyl]pyridine
CID 142137767
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
2-chloro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895962

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde?
The IUPAC name of 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde (CID 174411979) is 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde.
What is the SMILES notation for 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde?
The canonical SMILES for 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde is O=CC1Oc2ccccc2CN1CCC1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde?
The InChIKey is FBWYTVKNGAKRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-17-22-25(16-20-3-1-2-4-21(20)27-22)14-9-18-7-12-24(13-8-18)15-19-5-10-23-11-6-19/h1-6,10-11,17-18,22H,7-9,12-16H2.
What are the key properties of 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde?
3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde has a molecular weight of 365.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-2,4-dihydro-1,3-benzoxazine-2-carbaldehyde is sourced from PubChem (CID 174411979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).