3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride

C21H28Cl2N4O3 — CID 120580136

IUPAC3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.NCCC(=O)NCC1CCCCN1C(=O)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C21H26N4O3.2ClH/c22-10-7-20(26)24-15-17-5-1-2-13-25(17)21(27)16-4-3-6-19(14-16)28-18-8-11-23-12-9-18;;/h3-4,6,8-9,11-12,14,17H,1-2,5,7,10,13,15,22H2,(H,24,26);2*1H
InChIKeyUBJYUWRQNXQUCL-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.18
Rot. Bonds7

About 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride

3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride (PubChem CID 120580136) has the molecular formula C21H28Cl2N4O3 and a molecular weight of 455.39 g/mol. Its IUPAC name is 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
PubChem CID120580136
Molecular FormulaC21H28Cl2N4O3
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC Name3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.NCCC(=O)NCC1CCCCN1C(=O)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C21H26N4O3.2ClH/c22-10-7-20(26)24-15-17-5-1-2-13-25(17)21(27)16-4-3-6-19(14-16)28-18-8-11-23-12-9-18;;/h3-4,6,8-9,11-12,14,17H,1-2,5,7,10,13,15,22H2,(H,24,26);2*1H
InChIKeyUBJYUWRQNXQUCL-UHFFFAOYSA-N
XLogP3.18
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 125135136
3-amino-N-[[1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120578293
3-amino-N-[[1-[3-(3-methoxypropoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579872
3-amino-N-[[1-(3,4-dichlorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578289
[2-(aminomethyl)piperidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 119467327
3-amino-N-[[1-(3-methylsulfonylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580317
3-amino-N-[[1-(3-chloropyridine-4-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120580168
3-amino-N-[[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578567
3-amino-N-[[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578314
3-amino-N-[[1-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578645
3-amino-N-[[1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578002
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride (CID 120580136) is 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride is Cl.Cl.NCCC(=O)NCC1CCCCN1C(=O)c1cccc(Oc2ccncc2)c1.
What is the InChIKey of 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride?
The InChIKey is UBJYUWRQNXQUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.2ClH/c22-10-7-20(26)24-15-17-5-1-2-13-25(17)21(27)16-4-3-6-19(14-16)28-18-8-11-23-12-9-18;;/h3-4,6,8-9,11-12,14,17H,1-2,5,7,10,13,15,22H2,(H,24,26);2*1H.
What are the key properties of 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride?
3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(3-pyridin-4-yloxybenzoyl)piperidin-2-yl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 120580136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).