N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide

C17H20N2O3 — CID 155395768

IUPACN-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide
SMILESCOc1cc(CCNC=O)c(Cc2ccncc2)cc1OC
InChIInChI=1S/C17H20N2O3/c1-21-16-10-14(5-8-19-12-20)15(11-17(16)22-2)9-13-3-6-18-7-4-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyXDPXTQRDHFZOIW-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.98
Rot. Bonds8

About N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide

N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide (PubChem CID 155395768) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide
PubChem CID155395768
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide
SMILESCOc1cc(CCNC=O)c(Cc2ccncc2)cc1OC
InChIInChI=1S/C17H20N2O3/c1-21-16-10-14(5-8-19-12-20)15(11-17(16)22-2)9-13-3-6-18-7-4-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyXDPXTQRDHFZOIW-UHFFFAOYSA-N
XLogP1.98
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide
CID 162579355
N-[2-(4-bromo-3-methoxyphenyl)ethyl]formamide
CID 87434130
N-ethyl-2-(2-ethyl-4,5-dimethoxyphenyl)ethanamine
CID 143866494
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 64988977
N-[2-[3,4-bis(trideuteriomethoxy)phenyl]ethyl]formamide
CID 54765059
3-(pyridin-4-ylmethyl)furan-2-carbaldehyde
CID 106886514
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
N-[2-[2-(2,3-dimethoxyphenyl)ethylamino]ethyl]formamide
CID 163403698
3-methyl-4-(pyridin-4-ylmethyl)benzaldehyde
CID 81447720
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
1-pyridin-4-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351776

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide?
The IUPAC name of N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide (CID 155395768) is N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide?
The canonical SMILES for N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide is COc1cc(CCNC=O)c(Cc2ccncc2)cc1OC.
What is the InChIKey of N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide?
The InChIKey is XDPXTQRDHFZOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-21-16-10-14(5-8-19-12-20)15(11-17(16)22-2)9-13-3-6-18-7-4-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide?
N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide has a molecular weight of 300.36 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide is sourced from PubChem (CID 155395768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).