ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate

C17H21Cl2N3O5 — CID 137368673

IUPACethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)/C(=C/N(C)C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3O5/c1-5-26-16(24)20-22(17(25)27-6-2)14(10-21(3)4)15(23)12-8-7-11(18)9-13(12)19/h7-10H,5-6H2,1-4H3,(H,20,24)/b14-10+
InChIKeyZOOLCWGMVISTLG-GXDHUFHOSA-N
MW418.28 g/mol
LogP3.70
Rot. Bonds6

About ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate

ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 137368673) has the molecular formula C17H21Cl2N3O5 and a molecular weight of 418.28 g/mol. Its IUPAC name is ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
PubChem CID137368673
Molecular FormulaC17H21Cl2N3O5
Molecular Weight418.28 g/mol
Exact Mass417.09
IUPAC Nameethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)/C(=C/N(C)C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3O5/c1-5-26-16(24)20-22(17(25)27-6-2)14(10-21(3)4)15(23)12-8-7-11(18)9-13(12)19/h7-10H,5-6H2,1-4H3,(H,20,24)/b14-10+
InChIKeyZOOLCWGMVISTLG-GXDHUFHOSA-N
XLogP3.70
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 127255917
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 67387329
ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate
CID 91326678
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 69311210
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
5-chloro-1-[(Z)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 22142428
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate (CID 137368673) is ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)/C(=C/N(C)C)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is ZOOLCWGMVISTLG-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H21Cl2N3O5/c1-5-26-16(24)20-22(17(25)27-6-2)14(10-21(3)4)15(23)12-8-7-11(18)9-13(12)19/h7-10H,5-6H2,1-4H3,(H,20,24)/b14-10+.
What are the key properties of ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate?
ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 418.28 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 137368673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).