ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate

C30H48N4O5 — CID 54358311

IUPACethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate
SMILESCCCCCCCCCCOC(=O)N=C(N)c1ccc(NC(=O)CCC2CCN(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C30H48N4O5/c1-3-5-6-7-8-9-10-11-22-39-30(37)33-29(31)25-13-15-26(16-14-25)32-27(35)17-12-24-18-20-34(21-19-24)23-28(36)38-4-2/h13-16,24H,3-12,17-23H2,1-2H3,(H,32,35)(H2,31,33,37)
InChIKeyUKRLVIZRVHHJGQ-UHFFFAOYSA-N
MW544.74 g/mol
LogP5.66
Rot. Bonds17

About ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate

ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate (PubChem CID 54358311) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate
PubChem CID54358311
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Nameethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate
SMILESCCCCCCCCCCOC(=O)N=C(N)c1ccc(NC(=O)CCC2CCN(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C30H48N4O5/c1-3-5-6-7-8-9-10-11-22-39-30(37)33-29(31)25-13-15-26(16-14-25)32-27(35)17-12-24-18-20-34(21-19-24)23-28(36)38-4-2/h13-16,24H,3-12,17-23H2,1-2H3,(H,32,35)(H2,31,33,37)
InChIKeyUKRLVIZRVHHJGQ-UHFFFAOYSA-N
XLogP5.66
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 22836509
cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate
CID 21198542
propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 23634156
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propanoic acid
CID 15818985
butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16909723
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 1-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54840557
butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate (CID 54358311) is ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate is CCCCCCCCCCOC(=O)N=C(N)c1ccc(NC(=O)CCC2CCN(CC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate?
The InChIKey is UKRLVIZRVHHJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-3-5-6-7-8-9-10-11-22-39-30(37)33-29(31)25-13-15-26(16-14-25)32-27(35)17-12-24-18-20-34(21-19-24)23-28(36)38-4-2/h13-16,24H,3-12,17-23H2,1-2H3,(H,32,35)(H2,31,33,37).
What are the key properties of ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate?
ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate has a molecular weight of 544.74 g/mol, XLogP of 5.66, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate is sourced from PubChem (CID 54358311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).