1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea

C28H44N6O2 — CID 59387135

IUPAC1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(N(C)C)cc3)C2)N=C1N
InChIInChI=1S/C28H44N6O2/c1-33(2)24-14-12-22(13-15-24)30-27(36)31-23-11-7-10-21(18-23)19-28(25(35)34(3)26(29)32-28)17-16-20-8-5-4-6-9-20/h12-15,20-21,23H,4-11,16-19H2,1-3H3,(H2,29,32)(H2,30,31,36)/t21-,23+,28+/m0/s1
InChIKeyMKFYPQHCQPIZKT-TWLCBMPQSA-N
MW496.70 g/mol
LogP4.71
Rot. Bonds8

About 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea

1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 59387135) has the molecular formula C28H44N6O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID59387135
Molecular FormulaC28H44N6O2
Molecular Weight496.70 g/mol
Exact Mass496.35
IUPAC Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(N(C)C)cc3)C2)N=C1N
InChIInChI=1S/C28H44N6O2/c1-33(2)24-14-12-22(13-15-24)30-27(36)31-23-11-7-10-21(18-23)19-28(25(35)34(3)26(29)32-28)17-16-20-8-5-4-6-9-20/h12-15,20-21,23H,4-11,16-19H2,1-3H3,(H2,29,32)(H2,30,31,36)/t21-,23+,28+/m0/s1
InChIKeyMKFYPQHCQPIZKT-TWLCBMPQSA-N
XLogP4.71
TPSA103.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea (CID 59387135) is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(N(C)C)cc3)C2)N=C1N.
What is the InChIKey of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is MKFYPQHCQPIZKT-TWLCBMPQSA-N. The full InChI is InChI=1S/C28H44N6O2/c1-33(2)24-14-12-22(13-15-24)30-27(36)31-23-11-7-10-21(18-23)19-28(25(35)34(3)26(29)32-28)17-16-20-8-5-4-6-9-20/h12-15,20-21,23H,4-11,16-19H2,1-3H3,(H2,29,32)(H2,30,31,36)/t21-,23+,28+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea?
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 496.70 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 59387135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).