N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide

C29H42N4O4 — CID 166625646

About N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide

N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide (PubChem CID 166625646) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide.

Molecular Properties

• Compound Name: N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide
• PubChem CID: 166625646
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide
• SMILES: Cc1cc(O)cc(O)c1C(=O)NCCCCCCCCCCCCOc1ccc(NC2=NCCN2)cc1
• InChI: InChI=1S/C29H42N4O4/c1-22-20-24(34)21-26(35)27(22)28(36)30-16-10-8-6-4-2-3-5-7-9-11-19-37-25-14-12-23(13-15-25)33-29-31-17-18-32-29/h12-15,20-21,34-35H,2-11,16-19H2,1H3,(H,30,36)(H2,31,32,33)
• InChIKey: QGMDJKQGWDNFQN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 115.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide?

The IUPAC name of N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide (CID 166625646) is N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide.

What is the SMILES notation for N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide?

The canonical SMILES for N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide is Cc1cc(O)cc(O)c1C(=O)NCCCCCCCCCCCCOc1ccc(NC2=NCCN2)cc1.

What is the InChIKey of N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide?

The InChIKey is QGMDJKQGWDNFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-22-20-24(34)21-26(35)27(22)28(36)30-16-10-8-6-4-2-3-5-7-9-11-19-37-25-14-12-23(13-15-25)33-29-31-17-18-32-29/h12-15,20-21,34-35H,2-11,16-19H2,1H3,(H,30,36)(H2,31,32,33).

What are the key properties of N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide?

N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide has a molecular weight of 510.68 g/mol, XLogP of 5.49, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide is sourced from PubChem (CID 166625646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).