N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

C18H19ClN2O3 — CID 109021441

IUPACN-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESO=C(CCNc1ccc2c(c1)OCCO2)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c19-15-4-2-1-3-13(15)12-21-18(22)7-8-20-14-5-6-16-17(11-14)24-10-9-23-16/h1-6,11,20H,7-10,12H2,(H,21,22)
InChIKeyXCFWXAXIPOTUHB-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.23
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (PubChem CID 109021441) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
PubChem CID109021441
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESO=C(CCNc1ccc2c(c1)OCCO2)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c19-15-4-2-1-3-13(15)12-21-18(22)7-8-20-14-5-6-16-17(11-14)24-10-9-23-16/h1-6,11,20H,7-10,12H2,(H,21,22)
InChIKeyXCFWXAXIPOTUHB-UHFFFAOYSA-N
XLogP3.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(3-fluoroanilino)propanamide
CID 109021434
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042355
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]propanamide
CID 109017002
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848
N-[(2-chlorophenyl)methyl]-3-(2,6-difluoroanilino)propanamide
CID 109021465
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylanilino)propanamide
CID 109036236
N-[(2-chlorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109021431
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichloroanilino)propanamide
CID 109042278

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (CID 109021441) is N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is O=C(CCNc1ccc2c(c1)OCCO2)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The InChIKey is XCFWXAXIPOTUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-15-4-2-1-3-13(15)12-21-18(22)7-8-20-14-5-6-16-17(11-14)24-10-9-23-16/h1-6,11,20H,7-10,12H2,(H,21,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide has a molecular weight of 346.81 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is sourced from PubChem (CID 109021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).