N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide

C19H20BrN3O2 — CID 58029326

IUPACN-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)CCC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O2/c20-16-3-1-2-14(10-16)12-23-18(25)9-8-17(24)11-13-4-6-15(7-5-13)19(21)22/h1-7,10H,8-9,11-12H2,(H3,21,22)(H,23,25)
InChIKeyCTDFFEFMBBSEDF-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.94
Rot. Bonds8

About N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide

N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide (PubChem CID 58029326) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide
PubChem CID58029326
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC NameN-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)CCC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O2/c20-16-3-1-2-14(10-16)12-23-18(25)9-8-17(24)11-13-4-6-15(7-5-13)19(21)22/h1-7,10H,8-9,11-12H2,(H3,21,22)(H,23,25)
InChIKeyCTDFFEFMBBSEDF-UHFFFAOYSA-N
XLogP2.94
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide (CID 58029326) is N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide is [H]/N=C(\N)c1ccc(CC(=O)CCC(=O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide?
The InChIKey is CTDFFEFMBBSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c20-16-3-1-2-14(10-16)12-23-18(25)9-8-17(24)11-13-4-6-15(7-5-13)19(21)22/h1-7,10H,8-9,11-12H2,(H3,21,22)(H,23,25).
What are the key properties of N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide?
N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide has a molecular weight of 402.29 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide is sourced from PubChem (CID 58029326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).