3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide

C21H28N4O2 — CID 154783215

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(Cc3cccc(OC)c3)CC2)N=N1
InChIInChI=1S/C21H28N4O2/c1-3-4-11-21(23-24-21)12-8-20(26)22-18-9-13-25(14-10-18)16-17-6-5-7-19(15-17)27-2/h1,5-7,15,18H,4,8-14,16H2,2H3,(H,22,26)
InChIKeyHBFLDKLQKHKNOG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.13
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 154783215) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
PubChem CID154783215
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(Cc3cccc(OC)c3)CC2)N=N1
InChIInChI=1S/C21H28N4O2/c1-3-4-11-21(23-24-21)12-8-20(26)22-18-9-13-25(14-10-18)16-17-6-5-7-19(15-17)27-2/h1,5-7,15,18H,4,8-14,16H2,2H3,(H,22,26)
InChIKeyHBFLDKLQKHKNOG-UHFFFAOYSA-N
XLogP3.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-phenoxypropanamide
CID 51123832
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
CID 166417741
3-(3-methoxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 91838188
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2S)-oxolan-2-yl]propanamide
CID 94820300
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55945963
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
CID 166417864
N-cyclohexyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195059
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,4-dimethylpent-4-enamide
CID 126796768
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
methyl 4-[3-(3-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 110821761

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide (CID 154783215) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide is C#CCCC1(CCC(=O)NC2CCN(Cc3cccc(OC)c3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is HBFLDKLQKHKNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-4-11-21(23-24-21)12-8-20(26)22-18-9-13-25(14-10-18)16-17-6-5-7-19(15-17)27-2/h1,5-7,15,18H,4,8-14,16H2,2H3,(H,22,26).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 368.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 154783215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).