3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea

C13H24N4O — CID 122570121

IUPAC3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
SMILESCCCCC[C@@H](C)NC(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H24N4O/c1-4-5-6-7-11(2)16-13(18)17(3)10-12-14-8-9-15-12/h8-9,11H,4-7,10H2,1-3H3,(H,14,15)(H,16,18)/t11-/m1/s1
InChIKeyZIFDKOGXVFBHGQ-LLVKDONJSA-N
MW252.36 g/mol
LogP2.52
Rot. Bonds7

About 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea

3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea (PubChem CID 122570121) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
PubChem CID122570121
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
SMILESCCCCC[C@@H](C)NC(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H24N4O/c1-4-5-6-7-11(2)16-13(18)17(3)10-12-14-8-9-15-12/h8-9,11H,4-7,10H2,1-3H3,(H,14,15)(H,16,18)/t11-/m1/s1
InChIKeyZIFDKOGXVFBHGQ-LLVKDONJSA-N
XLogP2.52
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696
N-(1H-imidazol-2-ylmethyl)-N-methylheptanamide
CID 63940803
(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828053
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
3-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64519617
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 126434509
6-amino-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylheptanamide
CID 65291202
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 126427764
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 114144716

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea (CID 122570121) is 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea is CCCCC[C@@H](C)NC(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
The InChIKey is ZIFDKOGXVFBHGQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-5-6-7-11(2)16-13(18)17(3)10-12-14-8-9-15-12/h8-9,11H,4-7,10H2,1-3H3,(H,14,15)(H,16,18)/t11-/m1/s1.
What are the key properties of 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea has a molecular weight of 252.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 122570121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).