1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium

C17H25N2O3+ — CID 7236826

IUPAC1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH2+]Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C17H24N2O3/c1-12(17(20)19-14-5-3-2-4-6-14)18-10-13-7-8-15-16(9-13)22-11-21-15/h7-9,12,14,18H,2-6,10-11H2,1H3,(H,19,20)/p+1/t12-/m0/s1
InChIKeyYFWIRFAIMJZBGR-LBPRGKRZSA-O
MW305.40 g/mol
LogP1.32
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium

1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium (PubChem CID 7236826) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
PubChem CID7236826
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH2+]Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C17H24N2O3/c1-12(17(20)19-14-5-3-2-4-6-14)18-10-13-7-8-15-16(9-13)22-11-21-15/h7-9,12,14,18H,2-6,10-11H2,1H3,(H,19,20)/p+1/t12-/m0/s1
InChIKeyYFWIRFAIMJZBGR-LBPRGKRZSA-O
XLogP1.32
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]azanium
CID 7406527
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide
CID 22110920
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-cycloheptylacetamide
CID 51260808
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
CID 92865398
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium (CID 7236826) is 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium is C[C@H]([NH2+]Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is YFWIRFAIMJZBGR-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-12(17(20)19-14-5-3-2-4-6-14)18-10-13-7-8-15-16(9-13)22-11-21-15/h7-9,12,14,18H,2-6,10-11H2,1H3,(H,19,20)/p+1/t12-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium?
1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 305.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7236826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).