2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide

C21H21Cl2N3O3 — CID 91313478

IUPAC2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide
SMILESC=C(C=Cc1c(Cl)cccc1Cl)NOCc1ccccc1C(=CNOC)C(N)=O
InChIInChI=1S/C21H21Cl2N3O3/c1-14(10-11-17-19(22)8-5-9-20(17)23)26-29-13-15-6-3-4-7-16(15)18(21(24)27)12-25-28-2/h3-12,25-26H,1,13H2,2H3,(H2,24,27)
InChIKeyAQHCLQPSKZWDKR-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.22
Rot. Bonds10

About 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide

2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide (PubChem CID 91313478) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide.

Molecular Properties

Compound Name2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide
PubChem CID91313478
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide
SMILESC=C(C=Cc1c(Cl)cccc1Cl)NOCc1ccccc1C(=CNOC)C(N)=O
InChIInChI=1S/C21H21Cl2N3O3/c1-14(10-11-17-19(22)8-5-9-20(17)23)26-29-13-15-6-3-4-7-16(15)18(21(24)27)12-25-28-2/h3-12,25-26H,1,13H2,2H3,(H2,24,27)
InChIKeyAQHCLQPSKZWDKR-UHFFFAOYSA-N
XLogP4.22
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 175178181
N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
CID 142489308
methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
CID 10872642
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 91027398
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate
CID 54101797
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585
(E)-3-(2,6-dichlorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]prop-2-enamide
CID 46424777
methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57092395
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6026974

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide?
The IUPAC name of 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide (CID 91313478) is 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide.
What is the SMILES notation for 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide?
The canonical SMILES for 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide is C=C(C=Cc1c(Cl)cccc1Cl)NOCc1ccccc1C(=CNOC)C(N)=O.
What is the InChIKey of 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide?
The InChIKey is AQHCLQPSKZWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-14(10-11-17-19(22)8-5-9-20(17)23)26-29-13-15-6-3-4-7-16(15)18(21(24)27)12-25-28-2/h3-12,25-26H,1,13H2,2H3,(H2,24,27).
What are the key properties of 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide?
2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide has a molecular weight of 434.32 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,6-dichlorophenyl)buta-1,3-dien-2-ylamino]oxymethyl]phenyl]-3-(methoxyamino)prop-2-enamide is sourced from PubChem (CID 91313478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).