N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine

C18H28N4O — CID 46954055

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
SMILESCCn1nc(C)c(CN(CCCOC)Cc2ccccn2)c1C
InChIInChI=1S/C18H28N4O/c1-5-22-16(3)18(15(2)20-22)14-21(11-8-12-23-4)13-17-9-6-7-10-19-17/h6-7,9-10H,5,8,11-14H2,1-4H3
InChIKeyCJBMEKGFHLXELR-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.95
Rot. Bonds9

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine (PubChem CID 46954055) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
PubChem CID46954055
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
SMILESCCn1nc(C)c(CN(CCCOC)Cc2ccccn2)c1C
InChIInChI=1S/C18H28N4O/c1-5-22-16(3)18(15(2)20-22)14-21(11-8-12-23-4)13-17-9-6-7-10-19-17/h6-7,9-10H,5,8,11-14H2,1-4H3
InChIKeyCJBMEKGFHLXELR-UHFFFAOYSA-N
XLogP2.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine (CID 46954055) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine is CCn1nc(C)c(CN(CCCOC)Cc2ccccn2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine?
The InChIKey is CJBMEKGFHLXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-5-22-16(3)18(15(2)20-22)14-21(11-8-12-23-4)13-17-9-6-7-10-19-17/h6-7,9-10H,5,8,11-14H2,1-4H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine has a molecular weight of 316.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 46954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).