N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine

C21H29N3O2 — CID 46983902

IUPACN-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
SMILESCOc1cc(CN(Cc2cnn(C)c2)C2CC2)ccc1OCC=C(C)C
InChIInChI=1S/C21H29N3O2/c1-16(2)9-10-26-20-8-5-17(11-21(20)25-4)14-24(19-6-7-19)15-18-12-22-23(3)13-18/h5,8-9,11-13,19H,6-7,10,14-15H2,1-4H3
InChIKeyKEPKDEVBOGUMED-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.94
Rot. Bonds9

About N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine

N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine (PubChem CID 46983902) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
PubChem CID46983902
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
SMILESCOc1cc(CN(Cc2cnn(C)c2)C2CC2)ccc1OCC=C(C)C
InChIInChI=1S/C21H29N3O2/c1-16(2)9-10-26-20-8-5-17(11-21(20)25-4)14-24(19-6-7-19)15-18-12-22-23(3)13-18/h5,8-9,11-13,19H,6-7,10,14-15H2,1-4H3
InChIKeyKEPKDEVBOGUMED-UHFFFAOYSA-N
XLogP3.94
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-methoxyphenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 110929708
N-[(3,4-difluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
CID 74244749
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 26402885
[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782967
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
4-[[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-methoxyphenol
CID 75504406
1-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881865
N-[5-[[cyclopropyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-2-methoxyphenyl]acetamide
CID 72872136
[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methanamine
CID 60879625
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine
CID 74232126
N-[(4-chloro-2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
CID 56700800

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine?
The IUPAC name of N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine (CID 46983902) is N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine is COc1cc(CN(Cc2cnn(C)c2)C2CC2)ccc1OCC=C(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine?
The InChIKey is KEPKDEVBOGUMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16(2)9-10-26-20-8-5-17(11-21(20)25-4)14-24(19-6-7-19)15-18-12-22-23(3)13-18/h5,8-9,11-13,19H,6-7,10,14-15H2,1-4H3.
What are the key properties of N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine?
N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine has a molecular weight of 355.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine is sourced from PubChem (CID 46983902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).