cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate

C23H34N4O3 — CID 21198542

IUPACcyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC2CCN(CC(=O)OC3CCCCC3)CC2)cc1
InChIInChI=1S/C23H34N4O3/c24-23(25)18-7-9-19(10-8-18)26-21(28)11-6-17-12-14-27(15-13-17)16-22(29)30-20-4-2-1-3-5-20/h7-10,17,20H,1-6,11-16H2,(H3,24,25)(H,26,28)
InChIKeyMZOUCAKZUBCUOP-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.28
Rot. Bonds8

About cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate

cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate (PubChem CID 21198542) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate
PubChem CID21198542
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Namecyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC2CCN(CC(=O)OC3CCCCC3)CC2)cc1
InChIInChI=1S/C23H34N4O3/c24-23(25)18-7-9-19(10-8-18)26-21(28)11-6-17-12-14-27(15-13-17)16-22(29)30-20-4-2-1-3-5-20/h7-10,17,20H,1-6,11-16H2,(H3,24,25)(H,26,28)
InChIKeyMZOUCAKZUBCUOP-UHFFFAOYSA-N
XLogP3.28
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate?
The IUPAC name of cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate (CID 21198542) is cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate?
The canonical SMILES for cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate is [H]/N=C(\N)c1ccc(NC(=O)CCC2CCN(CC(=O)OC3CCCCC3)CC2)cc1.
What is the InChIKey of cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate?
The InChIKey is MZOUCAKZUBCUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c24-23(25)18-7-9-19(10-8-18)26-21(28)11-6-17-12-14-27(15-13-17)16-22(29)30-20-4-2-1-3-5-20/h7-10,17,20H,1-6,11-16H2,(H3,24,25)(H,26,28).
What are the key properties of cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate?
cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate has a molecular weight of 414.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate is sourced from PubChem (CID 21198542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).