N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide

C30H36F6N6 — CID 130282149

About N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide

N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide (PubChem CID 130282149) has the molecular formula C30H36F6N6 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide.

Molecular Properties

• Compound Name: N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide
• PubChem CID: 130282149
• Molecular Formula: C30H36F6N6
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.29
• IUPAC Name: N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide
• SMILES: [H]/N=C(\CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1)N(C)N
• InChI: InChI=1S/C30H36F6N6/c1-3-42(17-20-8-4-5-9-20)28-23(14-22-10-6-7-11-26(22)39-28)18-41(19-27(37)40(2)38)16-21-12-24(29(31,32)33)15-25(13-21)30(34,35)36/h6-7,10-15,20,37H,3-5,8-9,16-19,38H2,1-2H3/b37-27+
• InChIKey: AOVQXEISBMMUFX-NXEFEZKASA-N
• XLogP: 7.07
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide?

The IUPAC name of N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide (CID 130282149) is N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide.

What is the SMILES notation for N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide?

The canonical SMILES for N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide is [H]/N=C(\CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1)N(C)N.

What is the InChIKey of N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide?

The InChIKey is AOVQXEISBMMUFX-NXEFEZKASA-N. The full InChI is InChI=1S/C30H36F6N6/c1-3-42(17-20-8-4-5-9-20)28-23(14-22-10-6-7-11-26(22)39-28)18-41(19-27(37)40(2)38)16-21-12-24(29(31,32)33)15-25(13-21)30(34,35)36/h6-7,10-15,20,37H,3-5,8-9,16-19,38H2,1-2H3/b37-27+.

What are the key properties of N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide?

N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide has a molecular weight of 594.65 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]-N-methylethanimidamide is sourced from PubChem (CID 130282149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).