3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid

C18H24ClN5O3 — CID 141177743

IUPAC3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid
SMILESC/N=C(\NC#N)NCCO[C@@H](c1cccc(Cl)c1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C18H24ClN5O3/c1-21-17(23-12-20)22-7-9-27-16(13-4-2-6-15(19)10-13)14-5-3-8-24(11-14)18(25)26/h2,4,6,10,14,16H,3,5,7-9,11H2,1H3,(H,25,26)(H2,21,22,23)/t14?,16-/m0/s1
InChIKeyXRHMZDNQVJPLLQ-WMCAAGNKSA-N
MW393.88 g/mol
LogP2.43
Rot. Bonds6

About 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid

3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 141177743) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid
PubChem CID141177743
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Name3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid
SMILESC/N=C(\NC#N)NCCO[C@@H](c1cccc(Cl)c1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C18H24ClN5O3/c1-21-17(23-12-20)22-7-9-27-16(13-4-2-6-15(19)10-13)14-5-3-8-24(11-14)18(25)26/h2,4,6,10,14,16H,3,5,7-9,11H2,1H3,(H,25,26)(H2,21,22,23)/t14?,16-/m0/s1
InChIKeyXRHMZDNQVJPLLQ-WMCAAGNKSA-N
XLogP2.43
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine
CID 158491262
(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 141201727
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
CID 68717033
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68712609
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714135
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid (CID 141177743) is 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid is C/N=C(\NC#N)NCCO[C@@H](c1cccc(Cl)c1)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is XRHMZDNQVJPLLQ-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H24ClN5O3/c1-21-17(23-12-20)22-7-9-27-16(13-4-2-6-15(19)10-13)14-5-3-8-24(11-14)18(25)26/h2,4,6,10,14,16H,3,5,7-9,11H2,1H3,(H,25,26)(H2,21,22,23)/t14?,16-/m0/s1.
What are the key properties of 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid?
3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 393.88 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141177743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).