1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea

C21H31N5O — CID 97276245

IUPAC1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)Nc1ccccc1CN(C)C1CCCCC1)n1ccnc1
InChIInChI=1S/C21H31N5O/c1-17(26-13-12-22-16-26)14-23-21(27)24-20-11-7-6-8-18(20)15-25(2)19-9-4-3-5-10-19/h6-8,11-13,16-17,19H,3-5,9-10,14-15H2,1-2H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyKBFRJHINTROYSH-KRWDZBQOSA-N
MW369.51 g/mol
LogP4.03
Rot. Bonds7

About 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea

1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea (PubChem CID 97276245) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea.

Molecular Properties

Compound Name1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea
PubChem CID97276245
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)Nc1ccccc1CN(C)C1CCCCC1)n1ccnc1
InChIInChI=1S/C21H31N5O/c1-17(26-13-12-22-16-26)14-23-21(27)24-20-11-7-6-8-18(20)15-25(2)19-9-4-3-5-10-19/h6-8,11-13,16-17,19H,3-5,9-10,14-15H2,1-2H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyKBFRJHINTROYSH-KRWDZBQOSA-N
XLogP4.03
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea with MolForge

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Related Compounds

1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3-hydroxybutyl)urea
CID 111336789
1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea
CID 124840254
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 51307622
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-phenoxypropanamide
CID 42940630
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 97088995
cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 166254818
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-phenylsulfanylpropanamide
CID 55527708
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]furan-3-carboxamide
CID 46554715
1-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]urea
CID 72935982
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-methylsulfinylbenzamide
CID 55552886
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 52556439
3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55816833

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea?
The IUPAC name of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea (CID 97276245) is 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea.
What is the SMILES notation for 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea?
The canonical SMILES for 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea is C[C@@H](CNC(=O)Nc1ccccc1CN(C)C1CCCCC1)n1ccnc1.
What is the InChIKey of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea?
The InChIKey is KBFRJHINTROYSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O/c1-17(26-13-12-22-16-26)14-23-21(27)24-20-11-7-6-8-18(20)15-25(2)19-9-4-3-5-10-19/h6-8,11-13,16-17,19H,3-5,9-10,14-15H2,1-2H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea?
1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea has a molecular weight of 369.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-imidazol-1-ylpropyl]urea is sourced from PubChem (CID 97276245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).