(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one

C24H29Cl2N3O — CID 69237846

IUPAC(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCN(c1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2)C1CCCCC1
InChIInChI=1S/C24H29Cl2N3O/c1-28(20-5-3-2-4-6-20)21-10-8-17-14-29(15-18(17)11-21)24(30)23(27)12-16-7-9-19(25)13-22(16)26/h7-11,13,20,23H,2-6,12,14-15,27H2,1H3/t23-/m1/s1
InChIKeyLECVIRZGJMFXTR-HSZRJFAPSA-N
MW446.42 g/mol
LogP5.17
Rot. Bonds5

About (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one

(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 69237846) has the molecular formula C24H29Cl2N3O and a molecular weight of 446.42 g/mol. Its IUPAC name is (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID69237846
Molecular FormulaC24H29Cl2N3O
Molecular Weight446.42 g/mol
Exact Mass445.17
IUPAC Name(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCN(c1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2)C1CCCCC1
InChIInChI=1S/C24H29Cl2N3O/c1-28(20-5-3-2-4-6-20)21-10-8-17-14-29(15-18(17)11-21)24(30)23(27)12-16-7-9-19(25)13-22(16)26/h7-11,13,20,23H,2-6,12,14-15,27H2,1H3/t23-/m1/s1
InChIKeyLECVIRZGJMFXTR-HSZRJFAPSA-N
XLogP5.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2r)-2-Amino-3-(2,4-Dichlorophenyl)-1-(1,3-Dihydro-2h-Isoindol-2-Yl)propan-1-One
CID 53357987
2,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 2070994
2-(2,6-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 2672764
1-((R)-1-(4-(2-((S)-1-amino-3-methylbutyl)-4-methylphenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 24740535
1-[2-(4-chlorophenyl)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 44014659
3-Amino-N-[(R)-1-(2,4-dichloro-benzyl)-2-(4-{1-[(4-dimethylamino-benzylamino)-methyl]-cyclohexyl}-piperazin-1-yl)-2-oxo-ethyl]-propionamide
CID 44397123
1-((R)-1-(4-(2-((S)-1-amino-3-methylbutyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 44433262
4-(2-chlorophenyl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-2-one
CID 90656154
trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727668
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]acetamide;hydrochloride
CID 156011195
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-phenylpropanamide;hydrochloride
CID 156015119
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-2-phenylacetamide;hydrochloride
CID 156016107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one (CID 69237846) is (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one is CN(c1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2)C1CCCCC1.
What is the InChIKey of (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is LECVIRZGJMFXTR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29Cl2N3O/c1-28(20-5-3-2-4-6-20)21-10-8-17-14-29(15-18(17)11-21)24(30)23(27)12-16-7-9-19(25)13-22(16)26/h7-11,13,20,23H,2-6,12,14-15,27H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one?
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 446.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 69237846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).