4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide

C20H26ClN3O2 — CID 19048279

IUPAC4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
SMILESCC#CCCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C20H26ClN3O2/c1-3-4-5-8-26-19-12-18(22)17(21)11-16(19)20(25)23-13-9-14-6-7-15(10-13)24(14)2/h11-15H,5-10,22H2,1-2H3,(H,23,25)
InChIKeyIVDKKRSGFYHOSX-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.07
Rot. Bonds5

About 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide

4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide (PubChem CID 19048279) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
PubChem CID19048279
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
SMILESCC#CCCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C20H26ClN3O2/c1-3-4-5-8-26-19-12-18(22)17(21)11-16(19)20(25)23-13-9-14-6-7-15(10-13)24(14)2/h11-15H,5-10,22H2,1-2H3,(H,23,25)
InChIKeyIVDKKRSGFYHOSX-UHFFFAOYSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(2R)-pent-3-yn-2-yl]oxybenzamide
CID 140516649
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide
CID 5242401
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 19048306
4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 19048273
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
4-amino-5-chloro-N-[(6R)-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69230758
4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
4-amino-5-chloro-N-[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232820
4-amino-5-chloro-N-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69229835

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide (CID 19048279) is 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide is CC#CCCOc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C.
What is the InChIKey of 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide?
The InChIKey is IVDKKRSGFYHOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-3-4-5-8-26-19-12-18(22)17(21)11-16(19)20(25)23-13-9-14-6-7-15(10-13)24(14)2/h11-15H,5-10,22H2,1-2H3,(H,23,25).
What are the key properties of 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide?
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide has a molecular weight of 375.90 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide is sourced from PubChem (CID 19048279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).