2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide

C30H34BrN5O4 — CID 177135069

About 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide

2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide (PubChem CID 177135069) has the molecular formula C30H34BrN5O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
• PubChem CID: 177135069
• Molecular Formula: C30H34BrN5O4
• Molecular Weight: 608.54 g/mol
• Exact Mass: 607.18
• IUPAC Name: 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
• SMILES: CCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)CNC(=O)Nc3ccc(OCCBr)cc3)cc2)C[C@@H]1C
• InChI: InChI=1S/C30H34BrN5O4/c1-3-29(38)36-20(2)18-26(25-6-4-5-7-27(25)36)33-21-8-10-22(11-9-21)34-28(37)19-32-30(39)35-23-12-14-24(15-13-23)40-17-16-31/h4-15,20,26,33H,3,16-19H2,1-2H3,(H,34,37)(H2,32,35,39)/t20-,26+/m0/s1
• InChIKey: YIPWBAFYEZUIMO-RXFWQSSRSA-N
• XLogP: 5.91
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide?

The IUPAC name of 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide (CID 177135069) is 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)CNC(=O)Nc3ccc(OCCBr)cc3)cc2)C[C@@H]1C.

What is the InChIKey of 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide?

The InChIKey is YIPWBAFYEZUIMO-RXFWQSSRSA-N. The full InChI is InChI=1S/C30H34BrN5O4/c1-3-29(38)36-20(2)18-26(25-6-4-5-7-27(25)36)33-21-8-10-22(11-9-21)34-28(37)19-32-30(39)35-23-12-14-24(15-13-23)40-17-16-31/h4-15,20,26,33H,3,16-19H2,1-2H3,(H,34,37)(H2,32,35,39)/t20-,26+/m0/s1.

What are the key properties of 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide?

2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide has a molecular weight of 608.54 g/mol, XLogP of 5.91, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-bromoethoxy)phenyl]carbamoylamino]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 177135069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).