1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea

C22H25N5O2 — CID 54597129

IUPAC1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCOc1cc(CCNCc2ccccc2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C22H25N5O2/c1-16-13-25-21(15-24-16)27-22(28)26-19-9-8-17(12-20(19)29-2)10-11-23-14-18-6-4-3-5-7-18/h3-9,12-13,15,23H,10-11,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyHYUSTSINYASCJV-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.77
Rot. Bonds8

About 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea

1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 54597129) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID54597129
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCOc1cc(CCNCc2ccccc2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C22H25N5O2/c1-16-13-25-21(15-24-16)27-22(28)26-19-9-8-17(12-20(19)29-2)10-11-23-14-18-6-4-3-5-7-18/h3-9,12-13,15,23H,10-11,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyHYUSTSINYASCJV-UHFFFAOYSA-N
XLogP3.77
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
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 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea (CID 54597129) is 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea is COc1cc(CCNCc2ccccc2)ccc1NC(=O)Nc1cnc(C)cn1.
What is the InChIKey of 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is HYUSTSINYASCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-13-25-21(15-24-16)27-22(28)26-19-9-8-17(12-20(19)29-2)10-11-23-14-18-6-4-3-5-7-18/h3-9,12-13,15,23H,10-11,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 391.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzylamino)ethyl]-2-methoxyphenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 54597129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).