4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide

C17H27ClN4O3 — CID 72727524

IUPAC4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=NO
InChIInChI=1S/C17H27ClN4O3/c1-5-22(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)25-12(4)11(3)21-24/h9-10,12,24H,5-8,19H2,1-4H3,(H,20,23)
InChIKeyJMVSHMRQZDRTCY-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.61
Rot. Bonds9

About 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide

4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide (PubChem CID 72727524) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide
PubChem CID72727524
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=NO
InChIInChI=1S/C17H27ClN4O3/c1-5-22(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)25-12(4)11(3)21-24/h9-10,12,24H,5-8,19H2,1-4H3,(H,20,23)
InChIKeyJMVSHMRQZDRTCY-UHFFFAOYSA-N
XLogP2.61
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide?
The IUPAC name of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide (CID 72727524) is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide?
The canonical SMILES for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide is CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=NO.
What is the InChIKey of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide?
The InChIKey is JMVSHMRQZDRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3/c1-5-22(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)25-12(4)11(3)21-24/h9-10,12,24H,5-8,19H2,1-4H3,(H,20,23).
What are the key properties of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide?
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide has a molecular weight of 370.88 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide is sourced from PubChem (CID 72727524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).