ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride

C18H31ClN4O3 — CID 69415923

IUPACethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)C(N)CC2CCCCC2)CC1.Cl
InChIInChI=1S/C18H30N4O3.ClH/c1-2-25-17(24)22-10-8-18(13-19,9-11-22)21-16(23)15(20)12-14-6-4-3-5-7-14;/h14-15H,2-12,20H2,1H3,(H,21,23);1H
InChIKeyBPOJFXJNFDXPSX-UHFFFAOYSA-N
MW386.92 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride

ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride (PubChem CID 69415923) has the molecular formula C18H31ClN4O3 and a molecular weight of 386.92 g/mol. Its IUPAC name is ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
PubChem CID69415923
Molecular FormulaC18H31ClN4O3
Molecular Weight386.92 g/mol
Exact Mass386.21
IUPAC Nameethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)C(N)CC2CCCCC2)CC1.Cl
InChIInChI=1S/C18H30N4O3.ClH/c1-2-25-17(24)22-10-8-18(13-19,9-11-22)21-16(23)15(20)12-14-6-4-3-5-7-14;/h14-15H,2-12,20H2,1H3,(H,21,23);1H
InChIKeyBPOJFXJNFDXPSX-UHFFFAOYSA-N
XLogP2.34
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
CID 59901090
ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
CID 10277999
4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22063243
4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22566353
2-amino-N-[3-cyano-1-(2-methyl-2-phenylpropyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69415760
2-amino-N-[3-cyano-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69416465
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
CID 10280601
2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69420315
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 22091416
2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69418520
4-cyano-4-[[3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
CID 22063230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride (CID 69415923) is ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride is CCOC(=O)N1CCC(C#N)(NC(=O)C(N)CC2CCCCC2)CC1.Cl.
What is the InChIKey of ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride?
The InChIKey is BPOJFXJNFDXPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.ClH/c1-2-25-17(24)22-10-8-18(13-19,9-11-22)21-16(23)15(20)12-14-6-4-3-5-7-14;/h14-15H,2-12,20H2,1H3,(H,21,23);1H.
What are the key properties of ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride?
ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69415923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).