N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide

C17H22ClN3O4 — CID 131909123

IUPACN-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
SMILESCc1cc(OCC(O)CNC(=O)CCC2=NNC(=O)CC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O4/c1-11-8-14(4-5-15(11)18)25-10-13(22)9-19-16(23)6-2-12-3-7-17(24)21-20-12/h4-5,8,13,22H,2-3,6-7,9-10H2,1H3,(H,19,23)(H,21,24)
InChIKeyBMQNKEZAENKYEW-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.55
Rot. Bonds8

About N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide

N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide (PubChem CID 131909123) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
PubChem CID131909123
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC NameN-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
SMILESCc1cc(OCC(O)CNC(=O)CCC2=NNC(=O)CC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O4/c1-11-8-14(4-5-15(11)18)25-10-13(22)9-19-16(23)6-2-12-3-7-17(24)21-20-12/h4-5,8,13,22H,2-3,6-7,9-10H2,1H3,(H,19,23)(H,21,24)
InChIKeyBMQNKEZAENKYEW-UHFFFAOYSA-N
XLogP1.55
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide (CID 131909123) is N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide is Cc1cc(OCC(O)CNC(=O)CCC2=NNC(=O)CC2)ccc1Cl.
What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The InChIKey is BMQNKEZAENKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-11-8-14(4-5-15(11)18)25-10-13(22)9-19-16(23)6-2-12-3-7-17(24)21-20-12/h4-5,8,13,22H,2-3,6-7,9-10H2,1H3,(H,19,23)(H,21,24).
What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide has a molecular weight of 367.83 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide is sourced from PubChem (CID 131909123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).