4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide

C22H30ClN3O2 — CID 19694210

IUPAC4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide
SMILESCC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1C2CCC1CN(C(C)C)C2
InChIInChI=1S/C22H30ClN3O2/c1-5-6-14(4)28-20-10-19(24)18(23)9-17(20)22(27)25-21-15-7-8-16(21)12-26(11-15)13(2)3/h9-10,13-16,21H,7-8,11-12,24H2,1-4H3,(H,25,27)
InChIKeyIPXQAWSREZHVIX-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.56
Rot. Bonds5

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

4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide (PubChem CID 19694210) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide
PubChem CID19694210
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide
SMILESCC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1C2CCC1CN(C(C)C)C2
InChIInChI=1S/C22H30ClN3O2/c1-5-6-14(4)28-20-10-19(24)18(23)9-17(20)22(27)25-21-15-7-8-16(21)12-26(11-15)13(2)3/h9-10,13-16,21H,7-8,11-12,24H2,1-4H3,(H,25,27)
InChIKeyIPXQAWSREZHVIX-UHFFFAOYSA-N
XLogP3.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.56
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-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide 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-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-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
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-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232530
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-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide
CID 10903347
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
CID 142628583

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide?
The IUPAC name of 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) is 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide?
The canonical SMILES for 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide is CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1C2CCC1CN(C(C)C)C2.
What is the InChIKey of 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide?
The InChIKey is IPXQAWSREZHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-5-6-14(4)28-20-10-19(24)18(23)9-17(20)22(27)25-21-15-7-8-16(21)12-26(11-15)13(2)3/h9-10,13-16,21H,7-8,11-12,24H2,1-4H3,(H,25,27).
What are the key properties of 4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide?
4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide has a molecular weight of 403.95 g/mol, XLogP of 3.56, 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-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide is sourced from PubChem (CID 19694210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).