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

C24H37N5O2 — CID 45484175

IUPAC1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(CN2C(=O)C(C)(CC3CCCCC3)N=C2N)cc1
InChIInChI=1S/C24H37N5O2/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/h10-13,18H,3-9,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31)
InChIKeyWDGLTZMAIOYGIK-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.67
Rot. Bonds9

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

1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (PubChem CID 45484175) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.

Molecular Properties

Compound Name1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
PubChem CID45484175
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(CN2C(=O)C(C)(CC3CCCCC3)N=C2N)cc1
InChIInChI=1S/C24H37N5O2/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/h10-13,18H,3-9,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31)
InChIKeyWDGLTZMAIOYGIK-UHFFFAOYSA-N
XLogP3.67
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.67
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-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The IUPAC name of 1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea (CID 45484175) is 1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[4-[[2-amino-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
The InChIKey is WDGLTZMAIOYGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/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/h10-13,18H,3-9,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31).
What are the key properties of 1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea?
1-[[4-[[2-amino-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea has a molecular weight of 427.59 g/mol, XLogP of 3.67, 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-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea is sourced from PubChem (CID 45484175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).