methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate

C17H27N3O2 — CID 118284823

IUPACmethyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cn(C3CCCCC3)cn2)CC1CCCN
InChIInChI=1S/C17H27N3O2/c1-22-16(21)17(10-13(17)6-5-9-18)15-11-20(12-19-15)14-7-3-2-4-8-14/h11-14H,2-10,18H2,1H3
InChIKeyBOUNMBGYWYFOMP-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate

methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 118284823) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID118284823
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namemethyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cn(C3CCCCC3)cn2)CC1CCCN
InChIInChI=1S/C17H27N3O2/c1-22-16(21)17(10-13(17)6-5-9-18)15-11-20(12-19-15)14-7-3-2-4-8-14/h11-14H,2-10,18H2,1H3
InChIKeyBOUNMBGYWYFOMP-UHFFFAOYSA-N
XLogP2.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate (CID 118284823) is methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2cn(C3CCCCC3)cn2)CC1CCCN.
What is the InChIKey of methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is BOUNMBGYWYFOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-22-16(21)17(10-13(17)6-5-9-18)15-11-20(12-19-15)14-7-3-2-4-8-14/h11-14H,2-10,18H2,1H3.
What are the key properties of methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate?
methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopropyl)-1-(1-cyclohexylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 118284823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).