4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride

C12H20Cl2N4O2 — CID 86648695

IUPAC4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride
SMILESCCc1[nH]c(C(=O)N[C@H]2CCNC[C@H]2OC)nc1Cl.Cl
InChIInChI=1S/C12H19ClN4O2.ClH/c1-3-7-10(13)17-11(15-7)12(18)16-8-4-5-14-6-9(8)19-2;/h8-9,14H,3-6H2,1-2H3,(H,15,17)(H,16,18);1H/t8-,9+;/m0./s1
InChIKeyOBUSJMMJFSBHTI-OULXEKPRSA-N
MW323.22 g/mol
LogP1.15
Rot. Bonds4

About 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride

4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride (PubChem CID 86648695) has the molecular formula C12H20Cl2N4O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride
PubChem CID86648695
Molecular FormulaC12H20Cl2N4O2
Molecular Weight323.22 g/mol
Exact Mass322.10
IUPAC Name4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride
SMILESCCc1[nH]c(C(=O)N[C@H]2CCNC[C@H]2OC)nc1Cl.Cl
InChIInChI=1S/C12H19ClN4O2.ClH/c1-3-7-10(13)17-11(15-7)12(18)16-8-4-5-14-6-9(8)19-2;/h8-9,14H,3-6H2,1-2H3,(H,15,17)(H,16,18);1H/t8-,9+;/m0./s1
InChIKeyOBUSJMMJFSBHTI-OULXEKPRSA-N
XLogP1.15
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride?
The IUPAC name of 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride (CID 86648695) is 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride is CCc1[nH]c(C(=O)N[C@H]2CCNC[C@H]2OC)nc1Cl.Cl.
What is the InChIKey of 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride?
The InChIKey is OBUSJMMJFSBHTI-OULXEKPRSA-N. The full InChI is InChI=1S/C12H19ClN4O2.ClH/c1-3-7-10(13)17-11(15-7)12(18)16-8-4-5-14-6-9(8)19-2;/h8-9,14H,3-6H2,1-2H3,(H,15,17)(H,16,18);1H/t8-,9+;/m0./s1.
What are the key properties of 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride?
4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride has a molecular weight of 323.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 86648695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).