3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide

C21H33N3O4 — CID 120579797

IUPAC3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide
SMILESCCCCOc1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1OC
InChIInChI=1S/C21H33N3O4/c1-3-4-13-28-18-9-8-16(14-19(18)27-2)21(26)24-12-6-5-7-17(24)15-23-20(25)10-11-22/h8-9,14,17H,3-7,10-13,15,22H2,1-2H3,(H,23,25)
InChIKeyAHDABYOFIINWDP-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.33
Rot. Bonds10

About 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide

3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide (PubChem CID 120579797) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide
PubChem CID120579797
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide
SMILESCCCCOc1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1OC
InChIInChI=1S/C21H33N3O4/c1-3-4-13-28-18-9-8-16(14-19(18)27-2)21(26)24-12-6-5-7-17(24)15-23-20(25)10-11-22/h8-9,14,17H,3-7,10-13,15,22H2,1-2H3,(H,23,25)
InChIKeyAHDABYOFIINWDP-UHFFFAOYSA-N
XLogP2.33
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
3-amino-N-[[1-[4-(2-methoxyethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120579907
3-amino-N-[[1-[3-(3-methoxypropoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579872
3-amino-N-[[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578567
3-amino-N-[[1-(3,4-dichlorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578289
3-amino-N-[[1-(4-chloro-3-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580275
3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578236
3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578968
3-amino-N-[[1-(4-prop-2-enoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579129
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650400
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide (CID 120579797) is 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide is CCCCOc1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1OC.
What is the InChIKey of 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide?
The InChIKey is AHDABYOFIINWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-3-4-13-28-18-9-8-16(14-19(18)27-2)21(26)24-12-6-5-7-17(24)15-23-20(25)10-11-22/h8-9,14,17H,3-7,10-13,15,22H2,1-2H3,(H,23,25).
What are the key properties of 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide?
3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide has a molecular weight of 391.51 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 120579797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).