4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide

C23H31BrN4O3 — CID 11454663

IUPAC4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide
SMILESCC#CC(=O)N1CCC(CN2CCC(NC(=O)c3cc(Br)c(N)cc3OC)CC2)CC1
InChIInChI=1S/C23H31BrN4O3/c1-3-4-22(29)28-11-5-16(6-12-28)15-27-9-7-17(8-10-27)26-23(30)18-13-19(24)20(25)14-21(18)31-2/h13-14,16-17H,5-12,15,25H2,1-2H3,(H,26,30)
InChIKeyNRSAZGVBNQHYQE-UHFFFAOYSA-N
MW491.43 g/mol
LogP2.50
Rot. Bonds5

About 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide

4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide (PubChem CID 11454663) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide
PubChem CID11454663
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Name4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide
SMILESCC#CC(=O)N1CCC(CN2CCC(NC(=O)c3cc(Br)c(N)cc3OC)CC2)CC1
InChIInChI=1S/C23H31BrN4O3/c1-3-4-22(29)28-11-5-16(6-12-28)15-27-9-7-17(8-10-27)26-23(30)18-13-19(24)20(25)14-21(18)31-2/h13-14,16-17H,5-12,15,25H2,1-2H3,(H,26,30)
InChIKeyNRSAZGVBNQHYQE-UHFFFAOYSA-N
XLogP2.50
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-methoxy-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 20689433
4-amino-5-chloro-2-methoxy-N-[1-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 23434014
4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 10205298
4-amino-5-chloro-N-[1-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786710
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
4-amino-2-methoxy-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide;4-amino-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 91108564
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
N-(1-acetylpiperidin-4-yl)-4-bromo-2-methoxybenzamide
CID 78988011
4-amino-5-chloro-2-methoxy-N-[(4R)-3-methoxy-1-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 69067237
4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016333
N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,3-dimethoxybenzamide
CID 24848457

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide (CID 11454663) is 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide is CC#CC(=O)N1CCC(CN2CCC(NC(=O)c3cc(Br)c(N)cc3OC)CC2)CC1.
What is the InChIKey of 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide?
The InChIKey is NRSAZGVBNQHYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O3/c1-3-4-22(29)28-11-5-16(6-12-28)15-27-9-7-17(8-10-27)26-23(30)18-13-19(24)20(25)14-21(18)31-2/h13-14,16-17H,5-12,15,25H2,1-2H3,(H,26,30).
What are the key properties of 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide?
4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide has a molecular weight of 491.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 11454663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).