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

C21H17BrN4O3 — CID 50771437

IUPACN-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/C(=N\Cc1ccncc1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17BrN4O3/c22-16-2-4-17(5-3-16)25-21(24-12-14-7-9-23-10-8-14)26-20(27)15-1-6-18-19(11-15)29-13-28-18/h1-11H,12-13H2,(H2,24,25,26,27)
InChIKeyORVDMBBMHXZHHM-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.97
Rot. Bonds4

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

N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50771437) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50771437
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/C(=N\Cc1ccncc1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17BrN4O3/c22-16-2-4-17(5-3-16)25-21(24-12-14-7-9-23-10-8-14)26-20(27)15-1-6-18-19(11-15)29-13-28-18/h1-11H,12-13H2,(H2,24,25,26,27)
InChIKeyORVDMBBMHXZHHM-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-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817964
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-chloro-4-fluorobenzamide
CID 50773278
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
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46297958
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 50771437) is N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is O=C(N/C(=N\Cc1ccncc1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ORVDMBBMHXZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c22-16-2-4-17(5-3-16)25-21(24-12-14-7-9-23-10-8-14)26-20(27)15-1-6-18-19(11-15)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-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(4-bromophenyl)-N'-(pyridin-4-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-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50771437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).