1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea

C24H31N5O2 — CID 45484183

IUPAC1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(CN2C(=O)C(C)(Cc3ccccc3)N=C2N)cc1
InChIInChI=1S/C24H31N5O2/c1-3-4-14-26-23(31)27-16-19-10-12-20(13-11-19)17-29-21(30)24(2,28-22(29)25)15-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31)
InChIKeyGNPDILQYADYELY-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.94
Rot. Bonds9

About 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea

1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea (PubChem CID 45484183) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea.

Molecular Properties

Compound Name1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea
PubChem CID45484183
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(CN2C(=O)C(C)(Cc3ccccc3)N=C2N)cc1
InChIInChI=1S/C24H31N5O2/c1-3-4-14-26-23(31)27-16-19-10-12-20(13-11-19)17-29-21(30)24(2,28-22(29)25)15-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31)
InChIKeyGNPDILQYADYELY-UHFFFAOYSA-N
XLogP2.94
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea?
The IUPAC name of 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea (CID 45484183) is 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea is CCCCNC(=O)NCc1ccc(CN2C(=O)C(C)(Cc3ccccc3)N=C2N)cc1.
What is the InChIKey of 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea?
The InChIKey is GNPDILQYADYELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-4-14-26-23(31)27-16-19-10-12-20(13-11-19)17-29-21(30)24(2,28-22(29)25)15-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31).
What are the key properties of 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea?
1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea has a molecular weight of 421.55 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-amino-4-benzyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-butylurea is sourced from PubChem (CID 45484183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).