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

C19H25N3O2 — CID 71203333

IUPACcis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2cn(-c3ccc(C)cc3)cn2)C[C@H]1CCCN
InChIInChI=1S/C19H25N3O2/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/t15-,19+/m1/s1
InChIKeyLVXJMKKSUFMMJM-BEFAXECRSA-N
MW327.43 g/mol
LogP2.74
Rot. Bonds7

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

cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 71203333) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
PubChem CID71203333
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Namecis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2cn(-c3ccc(C)cc3)cn2)C[C@H]1CCCN
InChIInChI=1S/C19H25N3O2/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/t15-,19+/m1/s1
InChIKeyLVXJMKKSUFMMJM-BEFAXECRSA-N
XLogP2.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate (CID 71203333) is cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(c2cn(-c3ccc(C)cc3)cn2)C[C@H]1CCCN.
What is the InChIKey of cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is LVXJMKKSUFMMJM-BEFAXECRSA-N. The full InChI is InChI=1S/C19H25N3O2/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/t15-,19+/m1/s1.
What are the key properties of cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71203333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).