(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

C20H22ClN3O3 — CID 35644462

IUPAC(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H22ClN3O3/c1-13(19(25)24-15-6-5-11-22-18(15)21)23-14-7-8-16-17(12-14)27-20(26-16)9-3-2-4-10-20/h5-8,11-13,23H,2-4,9-10H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyVNTODZMJVLVUGB-CYBMUJFWSA-N
MW387.87 g/mol
LogP4.61
Rot. Bonds4

About (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (PubChem CID 35644462) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
PubChem CID35644462
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H22ClN3O3/c1-13(19(25)24-15-6-5-11-22-18(15)21)23-14-7-8-16-17(12-14)27-20(26-16)9-3-2-4-10-20/h5-8,11-13,23H,2-4,9-10H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyVNTODZMJVLVUGB-CYBMUJFWSA-N
XLogP4.61
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644241
N-(2-chloro-3-pyridinyl)-2-(3-iodoanilino)propanamide
CID 78818879
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644022
2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 24647229
(2S)-N-(2-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988629
2-(2-methoxyethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 55997077
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9249896
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The IUPAC name of (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (CID 35644462) is (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The canonical SMILES for (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is C[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccnc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The InChIKey is VNTODZMJVLVUGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13(19(25)24-15-6-5-11-22-18(15)21)23-14-7-8-16-17(12-14)27-20(26-16)9-3-2-4-10-20/h5-8,11-13,23H,2-4,9-10H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide has a molecular weight of 387.87 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is sourced from PubChem (CID 35644462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).