N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C27H37N5 — CID 140525976

About N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 140525976) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 140525976
• Molecular Formula: C27H37N5
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.30
• IUPAC Name: N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: CC(C)CN(Cc1nc2ccccc2n1C[C@H]1CCCNC1)C1CCCc2cccnc21
• InChI: InChI=1S/C27H37N5/c1-20(2)17-31(25-13-5-9-22-10-7-15-29-27(22)25)19-26-30-23-11-3-4-12-24(23)32(26)18-21-8-6-14-28-16-21/h3-4,7,10-12,15,20-21,25,28H,5-6,8-9,13-14,16-19H2,1-2H3/t21-,25?/m0/s1
• InChIKey: MXGTVHRQGLPVFO-BWDMCYIDSA-N
• XLogP: 4.97
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 140525976) is N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CC(C)CN(Cc1nc2ccccc2n1C[C@H]1CCCNC1)C1CCCc2cccnc21.

What is the InChIKey of N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is MXGTVHRQGLPVFO-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H37N5/c1-20(2)17-31(25-13-5-9-22-10-7-15-29-27(22)25)19-26-30-23-11-3-4-12-24(23)32(26)18-21-8-6-14-28-16-21/h3-4,7,10-12,15,20-21,25,28H,5-6,8-9,13-14,16-19H2,1-2H3/t21-,25?/m0/s1.

What are the key properties of N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 431.63 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 140525976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).