N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide

C13H18ClN3O4 — CID 106502796

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC/C(N)=N/O)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C13H18ClN3O4/c1-21-7-6-17(5-4-12(15)16-20)13(19)10-8-9(18)2-3-11(10)14/h2-3,8,18,20H,4-7H2,1H3,(H2,15,16)
InChIKeyOFXOYXIUGUIMNQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.27
Rot. Bonds7

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide (PubChem CID 106502796) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
PubChem CID106502796
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC/C(N)=N/O)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C13H18ClN3O4/c1-21-7-6-17(5-4-12(15)16-20)13(19)10-8-9(18)2-3-11(10)14/h2-3,8,18,20H,4-7H2,1H3,(H2,15,16)
InChIKeyOFXOYXIUGUIMNQ-UHFFFAOYSA-N
XLogP1.27
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.27
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
CID 107992488
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 80640935
ethyl 2-[(2-chloro-5-hydroxybenzoyl)-(2-methoxyethyl)amino]acetate
CID 106501591
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-2,6-dimethylpyridine-3-carboxamide
CID 76993951
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
2,5-dihydroxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 103892150
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802159
N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 77007089
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 107676080
2-chloro-5-hydroxy-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611521
N,N-dibutyl-2-chloro-5-hydroxybenzamide
CID 106501357
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methoxyethyl)propanamide
CID 55219793

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide (CID 106502796) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide is COCCN(CC/C(N)=N/O)C(=O)c1cc(O)ccc1Cl.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide?
The InChIKey is OFXOYXIUGUIMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-21-7-6-17(5-4-12(15)16-20)13(19)10-8-9(18)2-3-11(10)14/h2-3,8,18,20H,4-7H2,1H3,(H2,15,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide has a molecular weight of 315.76 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 106502796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).