[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C17H21Cl2NO5 — CID 7864271

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC
InChIInChI=1S/C17H21Cl2NO5/c1-16(10-17(16,18)19)15(22)25-9-14(21)20-7-6-11-4-5-12(23-2)13(8-11)24-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyZJJAVAJBQDRSKI-INIZCTEOSA-N
MW390.26 g/mol
LogP2.49
Rot. Bonds8

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7864271) has the molecular formula C17H21Cl2NO5 and a molecular weight of 390.26 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7864271
Molecular FormulaC17H21Cl2NO5
Molecular Weight390.26 g/mol
Exact Mass389.08
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC
InChIInChI=1S/C17H21Cl2NO5/c1-16(10-17(16,18)19)15(22)25-9-14(21)20-7-6-11-4-5-12(23-2)13(8-11)24-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyZJJAVAJBQDRSKI-INIZCTEOSA-N
XLogP2.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
cis-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020724
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526240
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751609
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8518671
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7864271) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is COc1ccc(CCNC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ZJJAVAJBQDRSKI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21Cl2NO5/c1-16(10-17(16,18)19)15(22)25-9-14(21)20-7-6-11-4-5-12(23-2)13(8-11)24-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 390.26 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7864271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).