4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide

C16H20ClN3O2 — CID 10903347

IUPAC4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@@H]2C[C@H]3CN(C2)C[C@H]31
InChIInChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)/t8-,9+,11+,15+/m0/s1
InChIKeyMRKYTIJPEALHEE-IQXZMDMISA-N
MW321.81 g/mol
LogP1.61
Rot. Bonds3

About 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide

4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide (PubChem CID 10903347) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide
PubChem CID10903347
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@@H]2C[C@H]3CN(C2)C[C@H]31
InChIInChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)/t8-,9+,11+,15+/m0/s1
InChIKeyMRKYTIJPEALHEE-IQXZMDMISA-N
XLogP1.61
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide 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-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
4-amino-5-chloro-2-methoxy-N-(2,3,5,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-2-yl)benzamide
CID 13121444
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid
CID 162316926
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-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide
CID 19108393
4-amino-5-chloro-2-methoxy-N-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 139786669
4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
CID 119747137
tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
CID 67283222

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide (CID 10903347) is 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@@H]2C[C@H]3CN(C2)C[C@H]31.
What is the InChIKey of 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is MRKYTIJPEALHEE-IQXZMDMISA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)/t8-,9+,11+,15+/m0/s1.
What are the key properties of 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide?
4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 321.81 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 10903347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).