3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C21H34ClN3O3 — CID 120578236

IUPAC3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCC(C)CCOc1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-16(2)11-14-27-19-8-6-17(7-9-19)21(26)24-13-4-3-5-18(24)15-23-20(25)10-12-22;/h6-9,16,18H,3-5,10-15,22H2,1-2H3,(H,23,25);1H
InChIKeyYCHQCSCMQXFLTK-UHFFFAOYSA-N
MW411.97 g/mol
LogP2.99
Rot. Bonds9

About 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120578236) has the molecular formula C21H34ClN3O3 and a molecular weight of 411.97 g/mol. Its IUPAC name is 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120578236
Molecular FormulaC21H34ClN3O3
Molecular Weight411.97 g/mol
Exact Mass411.23
IUPAC Name3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCC(C)CCOc1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-16(2)11-14-27-19-8-6-17(7-9-19)21(26)24-13-4-3-5-18(24)15-23-20(25)10-12-22;/h6-9,16,18H,3-5,10-15,22H2,1-2H3,(H,23,25);1H
InChIKeyYCHQCSCMQXFLTK-UHFFFAOYSA-N
XLogP2.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-[4-(2-methoxyethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120579907
3-amino-N-[[1-(4-prop-2-enoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579129
3-amino-N-[[1-[3-(4-chlorophenoxy)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578788
3-amino-N-[[1-(4-cyclohexylbenzoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578206
3-amino-N-[[1-[3-(3-methoxypropoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579872
3-amino-N-[[1-[3-(4-fluorophenoxy)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578777
3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579797
3-amino-N-[[1-[4-(4-fluorophenoxy)butanoyl]piperidin-2-yl]methyl]propanamide
CID 120579145
3-amino-N-[[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578314
3-amino-N-[[1-[3-(3,4-dimethylphenoxy)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578155
3-amino-N-[[1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120578293
3-amino-N-[[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578567

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120578236) is 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride is CC(C)CCOc1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1.Cl.
What is the InChIKey of 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is YCHQCSCMQXFLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.ClH/c1-16(2)11-14-27-19-8-6-17(7-9-19)21(26)24-13-4-3-5-18(24)15-23-20(25)10-12-22;/h6-9,16,18H,3-5,10-15,22H2,1-2H3,(H,23,25);1H.
What are the key properties of 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120578236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).