(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide

C18H26N2O4 — CID 150068761

IUPAC(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCC2CCCCC2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H26N2O4/c1-12(18(19)21)20-9-14-7-8-15(17-16(14)23-11-24-17)22-10-13-5-3-2-4-6-13/h7-8,12-13,20H,2-6,9-11H2,1H3,(H2,19,21)/t12-/m0/s1
InChIKeyDOVHCDORDJKVDB-LBPRGKRZSA-N
MW334.42 g/mol
LogP2.34
Rot. Bonds7

About (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide

(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide (PubChem CID 150068761) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
PubChem CID150068761
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCC2CCCCC2)c2c1OCO2)C(N)=O
InChIInChI=1S/C18H26N2O4/c1-12(18(19)21)20-9-14-7-8-15(17-16(14)23-11-24-17)22-10-13-5-3-2-4-6-13/h7-8,12-13,20H,2-6,9-11H2,1H3,(H2,19,21)/t12-/m0/s1
InChIKeyDOVHCDORDJKVDB-LBPRGKRZSA-N
XLogP2.34
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide (CID 150068761) is (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide is C[C@H](NCc1ccc(OCC2CCCCC2)c2c1OCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide?
The InChIKey is DOVHCDORDJKVDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(18(19)21)20-9-14-7-8-15(17-16(14)23-11-24-17)22-10-13-5-3-2-4-6-13/h7-8,12-13,20H,2-6,9-11H2,1H3,(H2,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide?
(2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide has a molecular weight of 334.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(cyclohexylmethoxy)-1,3-benzodioxol-4-yl]methylamino]propanamide is sourced from PubChem (CID 150068761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).