4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide

C28H30ClN5O5 — CID 18635236

About 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 18635236) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 18635236
• Molecular Formula: C28H30ClN5O5
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.19
• IUPAC Name: 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)NC(Cc2cccc(Oc3cccc(Cl)c3[N+](=O)[O-])c2)C(=O)Nc2ccncc2)CC1
• InChI: InChI=1S/C28H30ClN5O5/c29-23-5-2-6-25(26(23)34(37)38)39-22-4-1-3-19(15-22)16-24(28(36)32-21-11-13-31-14-12-21)33-27(35)20-9-7-18(17-30)8-10-20/h1-6,11-15,18,20,24H,7-10,16-17,30H2,(H,33,35)(H,31,32,36)
• InChIKey: AUQWBTYXVOIWCT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 149.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide (CID 18635236) is 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2cccc(Oc3cccc(Cl)c3[N+](=O)[O-])c2)C(=O)Nc2ccncc2)CC1.

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

The InChIKey is AUQWBTYXVOIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c29-23-5-2-6-25(26(23)34(37)38)39-22-4-1-3-19(15-22)16-24(28(36)32-21-11-13-31-14-12-21)33-27(35)20-9-7-18(17-30)8-10-20/h1-6,11-15,18,20,24H,7-10,16-17,30H2,(H,33,35)(H,31,32,36).

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

4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 18635236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).