N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

C20H20BrN3O4 — CID 55880159

IUPACN-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(NC(=O)C2CC2)c1)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O4/c21-14-6-8-15(9-7-14)23-18(25)11-22-19(26)12-28-17-3-1-2-16(10-17)24-20(27)13-4-5-13/h1-3,6-10,13H,4-5,11-12H2,(H,22,26)(H,23,25)(H,24,27)
InChIKeyXDYZMCGZRYRGDU-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.93
Rot. Bonds8

About N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 55880159) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
PubChem CID55880159
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(NC(=O)C2CC2)c1)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O4/c21-14-6-8-15(9-7-14)23-18(25)11-22-19(26)12-28-17-3-1-2-16(10-17)24-20(27)13-4-5-13/h1-3,6-10,13H,4-5,11-12H2,(H,22,26)(H,23,25)(H,24,27)
InChIKeyXDYZMCGZRYRGDU-UHFFFAOYSA-N
XLogP2.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-[4-(methylcarbamoylamino)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46545768
N-[3-[2-(2,2-diphenylethylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616709
N-[3-[2-[[1-(3-bromophenyl)cyclobutyl]methylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55974338
N-[3-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46546603
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249671
N-[4-[1-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55618064
N-[3-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119433438
methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate
CID 46411540
N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119621061
N-[3-[2-(3-aminobutylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 119498857
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (CID 55880159) is N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is O=C(COc1cccc(NC(=O)C2CC2)c1)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is XDYZMCGZRYRGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c21-14-6-8-15(9-7-14)23-18(25)11-22-19(26)12-28-17-3-1-2-16(10-17)24-20(27)13-4-5-13/h1-3,6-10,13H,4-5,11-12H2,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 446.30 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55880159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).