2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C25H29N5O3 — CID 17308829

IUPAC2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C25H29N5O3/c1-18(2)22(25(33)27-13-8-15-30-16-14-26-17-30)29-24(32)20-11-6-7-12-21(20)28-23(31)19-9-4-3-5-10-19/h3-7,9-12,14,16-18,22H,8,13,15H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)
InChIKeyJFFUEURZPBXQEG-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.10
Rot. Bonds10

About 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 17308829) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID17308829
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C25H29N5O3/c1-18(2)22(25(33)27-13-8-15-30-16-14-26-17-30)29-24(32)20-11-6-7-12-21(20)28-23(31)19-9-4-3-5-10-19/h3-7,9-12,14,16-18,22H,8,13,15H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)
InChIKeyJFFUEURZPBXQEG-UHFFFAOYSA-N
XLogP3.10
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 17308829) is 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JFFUEURZPBXQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18(2)22(25(33)27-13-8-15-30-16-14-26-17-30)29-24(32)20-11-6-7-12-21(20)28-23(31)19-9-4-3-5-10-19/h3-7,9-12,14,16-18,22H,8,13,15H2,1-2H3,(H,27,33)(H,28,31)(H,29,32).
What are the key properties of 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 17308829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).