N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide

C17H15BrN4O2 — CID 4806687

IUPACN-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15BrN4O2/c18-12-7-5-11(6-8-12)16(24)19-10-9-15(23)22-17-20-13-3-1-2-4-14(13)21-17/h1-8H,9-10H2,(H,19,24)(H2,20,21,22,23)
InChIKeyDHEQPHKLXASVIF-UHFFFAOYSA-N
MW387.24 g/mol
LogP3.08
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide

N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide (PubChem CID 4806687) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide
PubChem CID4806687
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC NameN-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15BrN4O2/c18-12-7-5-11(6-8-12)16(24)19-10-9-15(23)22-17-20-13-3-1-2-4-14(13)21-17/h1-8H,9-10H2,(H,19,24)(H2,20,21,22,23)
InChIKeyDHEQPHKLXASVIF-UHFFFAOYSA-N
XLogP3.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide (CID 4806687) is N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide?
The InChIKey is DHEQPHKLXASVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c18-12-7-5-11(6-8-12)16(24)19-10-9-15(23)22-17-20-13-3-1-2-4-14(13)21-17/h1-8H,9-10H2,(H,19,24)(H2,20,21,22,23).
What are the key properties of N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide?
N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide has a molecular weight of 387.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-ylamino)-3-oxopropyl]-4-bromobenzamide is sourced from PubChem (CID 4806687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).