3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea

C14H27N5O — CID 125443963

IUPAC3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
SMILESCC[C@@H](CNC(=O)N(C)Cc1ncc(C)[nH]1)N(C)CC
InChIInChI=1S/C14H27N5O/c1-6-12(18(4)7-2)9-16-14(20)19(5)10-13-15-8-11(3)17-13/h8,12H,6-7,9-10H2,1-5H3,(H,15,17)(H,16,20)/t12-/m0/s1
InChIKeyODFMKYUPXFPHSX-LBPRGKRZSA-N
MW281.40 g/mol
LogP1.59
Rot. Bonds7

About 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea

3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea (PubChem CID 125443963) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
PubChem CID125443963
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
SMILESCC[C@@H](CNC(=O)N(C)Cc1ncc(C)[nH]1)N(C)CC
InChIInChI=1S/C14H27N5O/c1-6-12(18(4)7-2)9-16-14(20)19(5)10-13-15-8-11(3)17-13/h8,12H,6-7,9-10H2,1-5H3,(H,15,17)(H,16,20)/t12-/m0/s1
InChIKeyODFMKYUPXFPHSX-LBPRGKRZSA-N
XLogP1.59
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylsulfanylphenyl)-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 118781362
1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 121497199
N,5-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 77082230
3-[(1S)-1-cyclohexylethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 125447310
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]propanamide
CID 124842337
N,2,6-trimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]pyrimidine-4-carboxamide
CID 131931862
5-acetyl-N,2,4-trimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1H-pyrrole-3-carboxamide
CID 131905709
3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 125437887
1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
CID 122563075
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]acetamide
CID 91843220
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 90652729
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 90649095

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
The IUPAC name of 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea (CID 125443963) is 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea.
What is the SMILES notation for 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
The canonical SMILES for 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea is CC[C@@H](CNC(=O)N(C)Cc1ncc(C)[nH]1)N(C)CC.
What is the InChIKey of 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
The InChIKey is ODFMKYUPXFPHSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N5O/c1-6-12(18(4)7-2)9-16-14(20)19(5)10-13-15-8-11(3)17-13/h8,12H,6-7,9-10H2,1-5H3,(H,15,17)(H,16,20)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea?
3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea has a molecular weight of 281.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[ethyl(methyl)amino]butyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea is sourced from PubChem (CID 125443963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).