methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate

C27H39N5O5 — CID 19391702

About methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate

methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate (PubChem CID 19391702) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
• PubChem CID: 19391702
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(C2CCN(C(=O)N(CC(=O)N3CCOCC3)C3CCC(C(=O)OC)CC3)CC2)cc1
• InChI: InChI=1S/C27H39N5O5/c1-36-26(34)22-6-8-23(9-7-22)32(18-24(33)30-14-16-37-17-15-30)27(35)31-12-10-20(11-13-31)19-2-4-21(5-3-19)25(28)29/h2-5,20,22-23H,6-18H2,1H3,(H3,28,29)
• InChIKey: XEZITEIJYKZAFD-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate (CID 19391702) is methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(C2CCN(C(=O)N(CC(=O)N3CCOCC3)C3CCC(C(=O)OC)CC3)CC2)cc1.

What is the InChIKey of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate?

The InChIKey is XEZITEIJYKZAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-36-26(34)22-6-8-23(9-7-22)32(18-24(33)30-14-16-37-17-15-30)27(35)31-12-10-20(11-13-31)19-2-4-21(5-3-19)25(28)29/h2-5,20,22-23H,6-18H2,1H3,(H3,28,29).

What are the key properties of methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate?

methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).