N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide

C20H28ClN3O2 — CID 154848114

IUPACN-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C20H28ClN3O2/c1-20(2,3)11-18(25)23-14-6-7-17(21)16(10-14)19(26)24-15-8-12-4-5-13(9-15)22-12/h6-7,10,12-13,15,22H,4-5,8-9,11H2,1-3H3,(H,23,25)(H,24,26)/t12-,13+,15?
InChIKeyVSTXIFJSPALUPU-NNQSOWQGSA-N
MW377.92 g/mol
LogP3.73
Rot. Bonds4

About N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide

N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide (PubChem CID 154848114) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
PubChem CID154848114
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC NameN-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C20H28ClN3O2/c1-20(2,3)11-18(25)23-14-6-7-17(21)16(10-14)19(26)24-15-8-12-4-5-13(9-15)22-12/h6-7,10,12-13,15,22H,4-5,8-9,11H2,1-3H3,(H,23,25)(H,24,26)/t12-,13+,15?
InChIKeyVSTXIFJSPALUPU-NNQSOWQGSA-N
XLogP3.73
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide with MolForge

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Related Compounds

2-chloro-5-(3,3-dimethylbutanoylamino)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119390511
2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
CID 126788691
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119612583
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119455659
5-[(2-aminoacetyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119283832
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119525205
5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chloro-N-phenylbenzamide;hydrochloride
CID 119789178
5-[(2-amino-2-methylpentanoyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119713294
2-chloro-5-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119386824
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dichlorobenzamide
CID 61238974

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide?
The IUPAC name of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide (CID 154848114) is N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide.
What is the SMILES notation for N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide?
The canonical SMILES for N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide is CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3)c1.
What is the InChIKey of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide?
The InChIKey is VSTXIFJSPALUPU-NNQSOWQGSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-20(2,3)11-18(25)23-14-6-7-17(21)16(10-14)19(26)24-15-8-12-4-5-13(9-15)22-12/h6-7,10,12-13,15,22H,4-5,8-9,11H2,1-3H3,(H,23,25)(H,24,26)/t12-,13+,15?.
What are the key properties of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide?
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide has a molecular weight of 377.92 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide is sourced from PubChem (CID 154848114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).