N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide

C21H21Cl2N3O3 — CID 142489308

IUPACN-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
SMILESCO/N=C(/NC(C)=O)c1ccccc1CO/N=C(C)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C21H21Cl2N3O3/c1-14(11-12-18-19(22)9-6-10-20(18)23)25-29-13-16-7-4-5-8-17(16)21(26-28-3)24-15(2)27/h4-12H,13H2,1-3H3,(H,24,26,27)/b12-11+,25-14+
InChIKeyAUIPFKHGPOBCCC-DLSGABIYSA-N
MW434.32 g/mol
LogP5.04
Rot. Bonds7

About N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide

N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide (PubChem CID 142489308) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide.

Molecular Properties

Compound NameN-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
PubChem CID142489308
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC NameN-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
SMILESCO/N=C(/NC(C)=O)c1ccccc1CO/N=C(C)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C21H21Cl2N3O3/c1-14(11-12-18-19(22)9-6-10-20(18)23)25-29-13-16-7-4-5-8-17(16)21(26-28-3)24-15(2)27/h4-12H,13H2,1-3H3,(H,24,26,27)/b12-11+,25-14+
InChIKeyAUIPFKHGPOBCCC-DLSGABIYSA-N
XLogP5.04
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid
CID 91365812
N-[C-[(Z)-N-methoxy-C-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]carbonimidoyl]-N-methylcarbonimidoyl]acetamide
CID 90935742
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
CID 91392906
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 175178181
2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide
CID 91313478
N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
CID 135912911
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 154420704

Frequently Asked Questions

What is the IUPAC name of N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide?
The IUPAC name of N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide (CID 142489308) is N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide.
What is the SMILES notation for N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide?
The canonical SMILES for N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide is CO/N=C(/NC(C)=O)c1ccccc1CO/N=C(C)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide?
The InChIKey is AUIPFKHGPOBCCC-DLSGABIYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-14(11-12-18-19(22)9-6-10-20(18)23)25-29-13-16-7-4-5-8-17(16)21(26-28-3)24-15(2)27/h4-12H,13H2,1-3H3,(H,24,26,27)/b12-11+,25-14+.
What are the key properties of N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide?
N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide has a molecular weight of 434.32 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide is sourced from PubChem (CID 142489308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).