N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide

C18H17BrN4O2 — CID 2011852

IUPACN-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17BrN4O2/c19-13-5-3-4-12(10-13)18(25)21-11-17(24)20-9-8-16-22-14-6-1-2-7-15(14)23-16/h1-7,10H,8-9,11H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyKRCRLAXHOVRZED-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.41
Rot. Bonds6

About N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide

N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide (PubChem CID 2011852) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide
PubChem CID2011852
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC NameN-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17BrN4O2/c19-13-5-3-4-12(10-13)18(25)21-11-17(24)20-9-8-16-22-14-6-1-2-7-15(14)23-16/h1-7,10H,8-9,11H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyKRCRLAXHOVRZED-UHFFFAOYSA-N
XLogP2.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide (CID 2011852) is N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide is O=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide?
The InChIKey is KRCRLAXHOVRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-13-5-3-4-12(10-13)18(25)21-11-17(24)20-9-8-16-22-14-6-1-2-7-15(14)23-16/h1-7,10H,8-9,11H2,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide?
N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide has a molecular weight of 401.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3-bromobenzamide is sourced from PubChem (CID 2011852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).