cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate

C16H20ClN3O2 — CID 54097697

IUPACcyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate
SMILESCCc1cc(C(=O)OCC2CC2)cc(Cl)c1NC1=NCCN1
InChIInChI=1S/C16H20ClN3O2/c1-2-11-7-12(15(21)22-9-10-3-4-10)8-13(17)14(11)20-16-18-5-6-19-16/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20)
InChIKeyMYHNSMFFPPQHOL-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.84
Rot. Bonds5

About cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate

cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate (PubChem CID 54097697) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate
PubChem CID54097697
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Namecyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate
SMILESCCc1cc(C(=O)OCC2CC2)cc(Cl)c1NC1=NCCN1
InChIInChI=1S/C16H20ClN3O2/c1-2-11-7-12(15(21)22-9-10-3-4-10)8-13(17)14(11)20-16-18-5-6-19-16/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20)
InChIKeyMYHNSMFFPPQHOL-UHFFFAOYSA-N
XLogP2.84
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate?
The IUPAC name of cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate (CID 54097697) is cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate.
What is the SMILES notation for cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate?
The canonical SMILES for cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate is CCc1cc(C(=O)OCC2CC2)cc(Cl)c1NC1=NCCN1.
What is the InChIKey of cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate?
The InChIKey is MYHNSMFFPPQHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-2-11-7-12(15(21)22-9-10-3-4-10)8-13(17)14(11)20-16-18-5-6-19-16/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20).
What are the key properties of cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate?
cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate has a molecular weight of 321.81 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-5-ethylbenzoate is sourced from PubChem (CID 54097697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).