ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate

C25H41N5O3 — CID 78318681

IUPACethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccn3CC(=O)NC3CCCCC3)CC2)CC1
InChIInChI=1S/C25H41N5O3/c1-2-33-25(32)29-14-6-9-22(12-17-29)28-15-10-20(11-16-28)24-26-13-18-30(24)19-23(31)27-21-7-4-3-5-8-21/h13,18,20-22H,2-12,14-17,19H2,1H3,(H,27,31)
InChIKeyKTUOJTRXBZZDGS-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318681) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318681
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Nameethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccn3CC(=O)NC3CCCCC3)CC2)CC1
InChIInChI=1S/C25H41N5O3/c1-2-33-25(32)29-14-6-9-22(12-17-29)28-15-10-20(11-16-28)24-26-13-18-30(24)19-23(31)27-21-7-4-3-5-8-21/h13,18,20-22H,2-12,14-17,19H2,1H3,(H,27,31)
InChIKeyKTUOJTRXBZZDGS-UHFFFAOYSA-N
XLogP3.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

US10030012, Example 11
CID 78318801
N-cyclohexyl-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanamide
CID 53571950
US10030012, Example 83
CID 78318449
US10030012, Example 1
CID 78318680
US10030012, Example 9
CID 78318741
US10030012, Example 10
CID 78318742
US10030012, Example 13
CID 78318803
US10030012, Example 19
CID 78318867
2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide
CID 56892678
N-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}urea
CID 70751512
ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
CID 95126109
methyl N-[(2S)-1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96573082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318681) is ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3nccn3CC(=O)NC3CCCCC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is KTUOJTRXBZZDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3/c1-2-33-25(32)29-14-6-9-22(12-17-29)28-15-10-20(11-16-28)24-26-13-18-30(24)19-23(31)27-21-7-4-3-5-8-21/h13,18,20-22H,2-12,14-17,19H2,1H3,(H,27,31).
What are the key properties of ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 459.64 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).