cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride

C19H26ClN3O2 — CID 141310794

IUPACcis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@]1(c2cn(-c3ccc(C)cc3)cn2)C[C@@H]1CCCN.Cl
InChIInChI=1S/C19H25N3O2.ClH/c1-3-24-18(23)19(11-15(19)5-4-10-20)17-12-22(13-21-17)16-8-6-14(2)7-9-16;/h6-9,12-13,15H,3-5,10-11,20H2,1-2H3;1H/t15-,19+;/m0./s1
InChIKeyCCYNSDIGEIVUEQ-WRRDZZDISA-N
MW363.89 g/mol
LogP3.16
Rot. Bonds7

About cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride

cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride (PubChem CID 141310794) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride
PubChem CID141310794
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Namecis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@]1(c2cn(-c3ccc(C)cc3)cn2)C[C@@H]1CCCN.Cl
InChIInChI=1S/C19H25N3O2.ClH/c1-3-24-18(23)19(11-15(19)5-4-10-20)17-12-22(13-21-17)16-8-6-14(2)7-9-16;/h6-9,12-13,15H,3-5,10-11,20H2,1-2H3;1H/t15-,19+;/m0./s1
InChIKeyCCYNSDIGEIVUEQ-WRRDZZDISA-N
XLogP3.16
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride (CID 141310794) is cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride is CCOC(=O)[C@]1(c2cn(-c3ccc(C)cc3)cn2)C[C@@H]1CCCN.Cl.
What is the InChIKey of cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride?
The InChIKey is CCYNSDIGEIVUEQ-WRRDZZDISA-N. The full InChI is InChI=1S/C19H25N3O2.ClH/c1-3-24-18(23)19(11-15(19)5-4-10-20)17-12-22(13-21-17)16-8-6-14(2)7-9-16;/h6-9,12-13,15H,3-5,10-11,20H2,1-2H3;1H/t15-,19+;/m0./s1.
What are the key properties of cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride?
cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 141310794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).