N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C21H17BrN4O3 — CID 50817964

IUPACN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/C(=N\Cc1ccccn1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17BrN4O3/c22-15-5-7-16(8-6-15)25-21(24-12-17-3-1-2-10-23-17)26-20(27)14-4-9-18-19(11-14)29-13-28-18/h1-11H,12-13H2,(H2,24,25,26,27)
InChIKeyOMQHDJGWZNUNDJ-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.97
Rot. Bonds4

About N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50817964) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50817964
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/C(=N\Cc1ccccn1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17BrN4O3/c22-15-5-7-16(8-6-15)25-21(24-12-17-3-1-2-10-23-17)26-20(27)14-4-9-18-19(11-14)29-13-28-18/h1-11H,12-13H2,(H2,24,25,26,27)
InChIKeyOMQHDJGWZNUNDJ-UHFFFAOYSA-N
XLogP3.97
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771437
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50818482
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
N-[6-(pyridin-2-ylmethylamino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113012694
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771168
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 50817964) is N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is O=C(N/C(=N\Cc1ccccn1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OMQHDJGWZNUNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c22-15-5-7-16(8-6-15)25-21(24-12-17-3-1-2-10-23-17)26-20(27)14-4-9-18-19(11-14)29-13-28-18/h1-11H,12-13H2,(H2,24,25,26,27).
What are the key properties of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50817964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).