ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate

C14H16Cl2N2O4 — CID 91326678

IUPACethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate
SMILESCCOCC(=NNC(=O)OCC)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-3-21-8-12(17-18-14(20)22-4-2)13(19)10-6-5-9(15)7-11(10)16/h5-7H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyKLYBDEGVAUUZSW-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.31
Rot. Bonds7

About ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate

ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate (PubChem CID 91326678) has the molecular formula C14H16Cl2N2O4 and a molecular weight of 347.20 g/mol. Its IUPAC name is ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate
PubChem CID91326678
Molecular FormulaC14H16Cl2N2O4
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC Nameethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate
SMILESCCOCC(=NNC(=O)OCC)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-3-21-8-12(17-18-14(20)22-4-2)13(19)10-6-5-9(15)7-11(10)16/h5-7H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyKLYBDEGVAUUZSW-UHFFFAOYSA-N
XLogP3.31
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
1-(2,4-dichlorophenyl)-2-(1-ethoxypropan-2-yloxy)ethanone
CID 103489285
ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
CID 137368673
N'-[1-(2,4-dichlorophenyl)propylideneamino]oxamide
CID 4181307
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162724
1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione
CID 43321488
ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
CID 11810927
ethyl N-[2-(2,4-dichlorophenoxy)acetyl]carbamate
CID 2628002
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate (CID 91326678) is ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate is CCOCC(=NNC(=O)OCC)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate?
The InChIKey is KLYBDEGVAUUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4/c1-3-21-8-12(17-18-14(20)22-4-2)13(19)10-6-5-9(15)7-11(10)16/h5-7H,3-4,8H2,1-2H3,(H,18,20).
What are the key properties of ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate?
ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate has a molecular weight of 347.20 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(2,4-dichlorophenyl)-3-ethoxy-1-oxopropan-2-ylidene]amino]carbamate is sourced from PubChem (CID 91326678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).