(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride

C19H31ClN2O3 — CID 155566953

IUPAC(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride
SMILESCc1ccc(C(C)C)cc1OC(=O)CCCC(=O)NCCN(C)C.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-14(2)16-10-9-15(3)17(13-16)24-19(23)8-6-7-18(22)20-11-12-21(4)5;/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,20,22);1H
InChIKeyBCIDATNQNVBLAC-UHFFFAOYSA-N
MW370.92 g/mol
LogP3.29
Rot. Bonds9

About (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride

(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride (PubChem CID 155566953) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride
PubChem CID155566953
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride
SMILESCc1ccc(C(C)C)cc1OC(=O)CCCC(=O)NCCN(C)C.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-14(2)16-10-9-15(3)17(13-16)24-19(23)8-6-7-18(22)20-11-12-21(4)5;/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,20,22);1H
InChIKeyBCIDATNQNVBLAC-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 55693733
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride
CID 158175245
(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid
CID 155512024
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenoxy)butanamide
CID 110486942
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
N-[3-(dimethylamino)propyl]-3-(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)propanamide
CID 110331789
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]butanamide
CID 113420011

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride (CID 155566953) is (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride is Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)NCCN(C)C.Cl.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride?
The InChIKey is BCIDATNQNVBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-14(2)16-10-9-15(3)17(13-16)24-19(23)8-6-7-18(22)20-11-12-21(4)5;/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,20,22);1H.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride?
(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 155566953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).