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

C22H35N5O3 — CID 78318867

IUPACethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccn3CC(=O)NC3CC3)CC2)CC1
InChIInChI=1S/C22H35N5O3/c1-2-30-22(29)26-11-3-4-19(9-14-26)25-12-7-17(8-13-25)21-23-10-15-27(21)16-20(28)24-18-5-6-18/h10,15,17-19H,2-9,11-14,16H2,1H3,(H,24,28)
InChIKeyRKFNESSUJMRDHI-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.35
Rot. Bonds6

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

ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318867) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318867
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nameethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccn3CC(=O)NC3CC3)CC2)CC1
InChIInChI=1S/C22H35N5O3/c1-2-30-22(29)26-11-3-4-19(9-14-26)25-12-7-17(8-13-25)21-23-10-15-27(21)16-20(28)24-18-5-6-18/h10,15,17-19H,2-9,11-14,16H2,1H3,(H,24,28)
InChIKeyRKFNESSUJMRDHI-UHFFFAOYSA-N
XLogP2.35
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10030012, Example 11
CID 78318801
US10030012, Example 83
CID 78318449
US10030012, Example 2
CID 78318681
US10030012, Example 9
CID 78318741
US10030012, Example 10
CID 78318742
US10030012, Example 13
CID 78318803
1-(cyclopropylcarbonyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72842055
N-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}urea
CID 70751512
tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 86801154
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
(4S)-4-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 97277218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318867) is ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3nccn3CC(=O)NC3CC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is RKFNESSUJMRDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-2-30-22(29)26-11-3-4-19(9-14-26)25-12-7-17(8-13-25)21-23-10-15-27(21)16-20(28)24-18-5-6-18/h10,15,17-19H,2-9,11-14,16H2,1H3,(H,24,28).
What are the key properties of ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-[2-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.35, 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-(cyclopropylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).