N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C19H17Br3N4O5 — CID 3388100

IUPACN-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C19H17Br3N4O5/c20-13-8-15(21)19(16(22)9-13)31-11-18(27)24-23-10-12-7-14(26(28)29)1-2-17(12)25-3-5-30-6-4-25/h1-2,7-10H,3-6,11H2,(H,24,27)
InChIKeyLTPQSNBFAQHIJO-UHFFFAOYSA-N
MW621.08 g/mol
LogP4.25
Rot. Bonds7

About N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 3388100) has the molecular formula C19H17Br3N4O5 and a molecular weight of 621.08 g/mol. Its IUPAC name is N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
PubChem CID3388100
Molecular FormulaC19H17Br3N4O5
Molecular Weight621.08 g/mol
Exact Mass617.87
IUPAC NameN-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C19H17Br3N4O5/c20-13-8-15(21)19(16(22)9-13)31-11-18(27)24-23-10-12-7-14(26(28)29)1-2-17(12)25-3-5-30-6-4-25/h1-2,7-10H,3-6,11H2,(H,24,27)
InChIKeyLTPQSNBFAQHIJO-UHFFFAOYSA-N
XLogP4.25
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.08
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6109313
N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 16760828
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 56694365
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 92652307
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98114804
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791

Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The IUPAC name of N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 3388100) is N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.
What is the SMILES notation for N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The canonical SMILES for N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The InChIKey is LTPQSNBFAQHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br3N4O5/c20-13-8-15(21)19(16(22)9-13)31-11-18(27)24-23-10-12-7-14(26(28)29)1-2-17(12)25-3-5-30-6-4-25/h1-2,7-10H,3-6,11H2,(H,24,27).
What are the key properties of N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 621.08 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 3388100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).