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

C20H26ClN3O2 — CID 5242401

IUPAC4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide
SMILESCC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C20H26ClN3O2/c1-4-5-12(2)26-19-11-18(22)17(21)10-16(19)20(25)23-13-8-14-6-7-15(9-13)24(14)3/h10-15H,6-9,22H2,1-3H3,(H,23,25)
InChIKeyRPFBSCLXMNVMRP-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.07
Rot. Bonds4

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

4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide (PubChem CID 5242401) 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-yn-2-yloxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide
PubChem CID5242401
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-yn-2-yloxybenzamide
SMILESCC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C20H26ClN3O2/c1-4-5-12(2)26-19-11-18(22)17(21)10-16(19)20(25)23-13-8-14-6-7-15(9-13)24(14)3/h10-15H,6-9,22H2,1-3H3,(H,23,25)
InChIKeyRPFBSCLXMNVMRP-UHFFFAOYSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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': '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-yn-2-yloxybenzamide 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-[(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-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
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
CID 19048279
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-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide
CID 19694210
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232530
4-amino-5-chloro-N-[(6S)-4-oxa-1-azabicyclo[3.3.1]nonan-6-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69231885
4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide
CID 163773200

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-yn-2-yloxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide (CID 5242401) is 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide is CC#CC(C)Oc1cc(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-yn-2-yloxybenzamide?
The InChIKey is RPFBSCLXMNVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-4-5-12(2)26-19-11-18(22)17(21)10-16(19)20(25)23-13-8-14-6-7-15(9-13)24(14)3/h10-15H,6-9,22H2,1-3H3,(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-yn-2-yloxybenzamide?
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide has a molecular weight of 375.90 g/mol, XLogP of 3.07, 4 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-yn-2-yloxybenzamide is sourced from PubChem (CID 5242401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).