4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide

C31H46N4O3 — CID 10697355

About 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 10697355) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 10697355
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)C1CCC(CN)CC1
• InChI: InChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)/t25?,27?,29-/m0/s1
• InChIKey: ZBCXDUNUUKRQSV-HYUGXVLCSA-N
• XLogP: 4.93
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide (CID 10697355) is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide is CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)C1CCC(CN)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is ZBCXDUNUUKRQSV-HYUGXVLCSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)/t25?,27?,29-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 522.73 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10697355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).