N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine

C19H27N3O2 — CID 52989636

IUPACN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESC1=C(CCNCC2CNNC2c2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C19H27N3O2/c1-2-4-14(5-3-1)8-9-20-11-16-12-21-22-19(16)15-6-7-17-18(10-15)24-13-23-17/h4,6-7,10,16,19-22H,1-3,5,8-9,11-13H2
InChIKeyVHENYORHZKRJJP-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.66
Rot. Bonds6

About N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 52989636) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID52989636
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESC1=C(CCNCC2CNNC2c2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C19H27N3O2/c1-2-4-14(5-3-1)8-9-20-11-16-12-21-22-19(16)15-6-7-17-18(10-15)24-13-23-17/h4,6-7,10,16,19-22H,1-3,5,8-9,11-13H2
InChIKeyVHENYORHZKRJJP-UHFFFAOYSA-N
XLogP2.66
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 52991223
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 52991221
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
CID 52986592
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 74774993
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 5159776
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485
2-(cyclopenten-1-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 106169984
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 52989636) is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine is C1=C(CCNCC2CNNC2c2ccc3c(c2)OCO3)CCCC1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is VHENYORHZKRJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-4-14(5-3-1)8-9-20-11-16-12-21-22-19(16)15-6-7-17-18(10-15)24-13-23-17/h4,6-7,10,16,19-22H,1-3,5,8-9,11-13H2.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 329.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 52989636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).