N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H37ClN2O8 — CID 171671804

About N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671804) has the molecular formula C28H37ClN2O8 and a molecular weight of 565.06 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671804
• Molecular Formula: C28H37ClN2O8
• Molecular Weight: 565.06 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COCCCN(Cc1ccccn1)CC1(c2ccc(Cl)cc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H29ClN2O.C6H8O7/c1-26-16-6-15-25(17-21-7-2-5-14-24-21)18-22(12-3-4-13-22)19-8-10-20(23)11-9-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,5,7-11,14H,3-4,6,12-13,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: LZXZBAHAAHCPLR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 157.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.06
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
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-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671804) is N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is COCCCN(Cc1ccccn1)CC1(c2ccc(Cl)cc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is LZXZBAHAAHCPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O.C6H8O7/c1-26-16-6-15-25(17-21-7-2-5-14-24-21)18-22(12-3-4-13-22)19-8-10-20(23)11-9-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,5,7-11,14H,3-4,6,12-13,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 565.06 g/mol, XLogP of 3.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).