1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea

C21H31N5O — CID 126427674

IUPAC1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea
SMILESCCn1ccnc1CN(C)C(=O)NCCN1CCC[C@H](c2ccccc2)C1
InChIInChI=1S/C21H31N5O/c1-3-26-15-12-22-20(26)17-24(2)21(27)23-11-14-25-13-7-10-19(16-25)18-8-5-4-6-9-18/h4-6,8-9,12,15,19H,3,7,10-11,13-14,16-17H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeySSCKMTBCIMUDNJ-IBGZPJMESA-N
MW369.51 g/mol
LogP2.92
Rot. Bonds7

About 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea

1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea (PubChem CID 126427674) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea
PubChem CID126427674
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea
SMILESCCn1ccnc1CN(C)C(=O)NCCN1CCC[C@H](c2ccccc2)C1
InChIInChI=1S/C21H31N5O/c1-3-26-15-12-22-20(26)17-24(2)21(27)23-11-14-25-13-7-10-19(16-25)18-8-5-4-6-9-18/h4-6,8-9,12,15,19H,3,7,10-11,13-14,16-17H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeySSCKMTBCIMUDNJ-IBGZPJMESA-N
XLogP2.92
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]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-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea (CID 126427674) is 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea is CCn1ccnc1CN(C)C(=O)NCCN1CCC[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea?
The InChIKey is SSCKMTBCIMUDNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-26-15-12-22-20(26)17-24(2)21(27)23-11-14-25-13-7-10-19(16-25)18-8-5-4-6-9-18/h4-6,8-9,12,15,19H,3,7,10-11,13-14,16-17H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea?
1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea has a molecular weight of 369.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]urea is sourced from PubChem (CID 126427674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).