N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide

C19H20BrN3O5 — CID 32766427

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
SMILESCOc1ccc(NC(=O)NCCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C19H20BrN3O5/c1-26-13-4-2-12(3-5-13)22-19(25)21-7-6-18(24)23-15-11-17-16(10-14(15)20)27-8-9-28-17/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyYHKUFGJZRPGSDV-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.38
Rot. Bonds6

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide (PubChem CID 32766427) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
PubChem CID32766427
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
SMILESCOc1ccc(NC(=O)NCCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C19H20BrN3O5/c1-26-13-4-2-12(3-5-13)22-19(25)21-7-6-18(24)23-15-11-17-16(10-14(15)20)27-8-9-28-17/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyYHKUFGJZRPGSDV-UHFFFAOYSA-N
XLogP3.38
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
CID 38807282
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
CID 33180296
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 26902730
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-ethoxyphenyl)propanamide
CID 32999398
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 113216857
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-(4-methoxyphenyl)propanamide
CID 110370645
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 26050890

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide (CID 32766427) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide is COc1ccc(NC(=O)NCCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
The InChIKey is YHKUFGJZRPGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-26-13-4-2-12(3-5-13)22-19(25)21-7-6-18(24)23-15-11-17-16(10-14(15)20)27-8-9-28-17/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide has a molecular weight of 450.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 32766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).