N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide

C22H22BrN5O2 — CID 70791648

IUPACN-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3cccc(Br)c3)cc2)c1C1NCCCN1
InChIInChI=1S/C22H22BrN5O2/c23-15-4-1-3-14(13-15)22(29)28-16-5-7-17(8-6-16)30-18-9-12-25-20(24)19(18)21-26-10-2-11-27-21/h1,3-9,12-13,21,26-27H,2,10-11H2,(H2,24,25)(H,28,29)
InChIKeyLOJRRLLPFUQFKS-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.05
Rot. Bonds5

About N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide

N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide (PubChem CID 70791648) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide
PubChem CID70791648
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC NameN-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3cccc(Br)c3)cc2)c1C1NCCCN1
InChIInChI=1S/C22H22BrN5O2/c23-15-4-1-3-14(13-15)22(29)28-16-5-7-17(8-6-16)30-18-9-12-25-20(24)19(18)21-26-10-2-11-27-21/h1,3-9,12-13,21,26-27H,2,10-11H2,(H2,24,25)(H,28,29)
InChIKeyLOJRRLLPFUQFKS-UHFFFAOYSA-N
XLogP4.05
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-bromo-N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]benzamide
CID 110666688
3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 54790774
N-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 42625165
3-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64794650
3-bromo-N-(4-pyrazol-1-ylphenyl)benzamide
CID 35761421
4-(3-aminophenoxy)-N-[4-(3-aminophenoxy)phenyl]benzamide
CID 141323890
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843
3-bromo-N-[2-(methylamino)-4-pyridinyl]benzamide
CID 150802976

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide?
The IUPAC name of N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide (CID 70791648) is N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide.
What is the SMILES notation for N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide?
The canonical SMILES for N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide is Nc1nccc(Oc2ccc(NC(=O)c3cccc(Br)c3)cc2)c1C1NCCCN1.
What is the InChIKey of N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide?
The InChIKey is LOJRRLLPFUQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c23-15-4-1-3-14(13-15)22(29)28-16-5-7-17(8-6-16)30-18-9-12-25-20(24)19(18)21-26-10-2-11-27-21/h1,3-9,12-13,21,26-27H,2,10-11H2,(H2,24,25)(H,28,29).
What are the key properties of N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide?
N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide has a molecular weight of 468.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide is sourced from PubChem (CID 70791648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).