N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide

C13H17BrClN3O3 — CID 107992488

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC/C(N)=N/O)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClN3O3/c1-21-7-6-18(5-4-12(16)17-20)13(19)9-2-3-11(15)10(14)8-9/h2-3,8,20H,4-7H2,1H3,(H2,16,17)
InChIKeyREROMVNTQGYPII-UHFFFAOYSA-N
MW378.65 g/mol
LogP2.33
Rot. Bonds7

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide (PubChem CID 107992488) has the molecular formula C13H17BrClN3O3 and a molecular weight of 378.65 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
PubChem CID107992488
Molecular FormulaC13H17BrClN3O3
Molecular Weight378.65 g/mol
Exact Mass377.01
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC/C(N)=N/O)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClN3O3/c1-21-7-6-18(5-4-12(16)17-20)13(19)9-2-3-11(15)10(14)8-9/h2-3,8,20H,4-7H2,1H3,(H2,16,17)
InChIKeyREROMVNTQGYPII-UHFFFAOYSA-N
XLogP2.33
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-chloro-N,N-bis(2-methoxyethyl)benzamide
CID 103841549
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
CID 106502796
N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 77007089
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 80640935
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
CID 63287221
4-bromo-3-chloro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115902316
3-bromo-4-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 103841754
3,4-dichloro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115772784
4-bromo-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 112705653
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
4-chloro-N-(2-chloroethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 107994173

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide (CID 107992488) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide is COCCN(CC/C(N)=N/O)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide?
The InChIKey is REROMVNTQGYPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O3/c1-21-7-6-18(5-4-12(16)17-20)13(19)9-2-3-11(15)10(14)8-9/h2-3,8,20H,4-7H2,1H3,(H2,16,17).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide has a molecular weight of 378.65 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 107992488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).