3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide

C22H23Br2N5O — CID 25149242

IUPAC3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H23Br2N5O/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)12-21(30)29-22(25)27-11-1-2-19-13-26-14-28-19/h3-10,13-14,20H,1-2,11-12H2,(H,26,28)(H3,25,27,29,30)
InChIKeySVDWGDSDRSPUPX-UHFFFAOYSA-N
MW533.27 g/mol
LogP4.52
Rot. Bonds8

About 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide

3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide (PubChem CID 25149242) has the molecular formula C22H23Br2N5O and a molecular weight of 533.27 g/mol. Its IUPAC name is 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide.

Molecular Properties

Compound Name3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
PubChem CID25149242
Molecular FormulaC22H23Br2N5O
Molecular Weight533.27 g/mol
Exact Mass531.03
IUPAC Name3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H23Br2N5O/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)12-21(30)29-22(25)27-11-1-2-19-13-26-14-28-19/h3-10,13-14,20H,1-2,11-12H2,(H,26,28)(H3,25,27,29,30)
InChIKeySVDWGDSDRSPUPX-UHFFFAOYSA-N
XLogP4.52
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.27
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
The IUPAC name of 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide (CID 25149242) is 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide.
What is the SMILES notation for 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
The canonical SMILES for 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
The InChIKey is SVDWGDSDRSPUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N5O/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)12-21(30)29-22(25)27-11-1-2-19-13-26-14-28-19/h3-10,13-14,20H,1-2,11-12H2,(H,26,28)(H3,25,27,29,30).
What are the key properties of 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide has a molecular weight of 533.27 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-bromophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide is sourced from PubChem (CID 25149242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).