N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide

C18H16BrNO3 — CID 55858537

IUPACN-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
SMILESO=C(c1cccc2c1OCO2)N(Cc1cccc(Br)c1)C1CC1
InChIInChI=1S/C18H16BrNO3/c19-13-4-1-3-12(9-13)10-20(14-7-8-14)18(21)15-5-2-6-16-17(15)23-11-22-16/h1-6,9,14H,7-8,10-11H2
InChIKeyXPGZQHTYJVNBPO-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.98
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide

N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide (PubChem CID 55858537) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
PubChem CID55858537
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
SMILESO=C(c1cccc2c1OCO2)N(Cc1cccc(Br)c1)C1CC1
InChIInChI=1S/C18H16BrNO3/c19-13-4-1-3-12(9-13)10-20(14-7-8-14)18(21)15-5-2-6-16-17(15)23-11-22-16/h1-6,9,14H,7-8,10-11H2
InChIKeyXPGZQHTYJVNBPO-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide (CID 55858537) is N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide is O=C(c1cccc2c1OCO2)N(Cc1cccc(Br)c1)C1CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide?
The InChIKey is XPGZQHTYJVNBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c19-13-4-1-3-12(9-13)10-20(14-7-8-14)18(21)15-5-2-6-16-17(15)23-11-22-16/h1-6,9,14H,7-8,10-11H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide?
N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide has a molecular weight of 374.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55858537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).