[[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea

C17H23N3O2 — CID 124767661

IUPAC[[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea
SMILESCC(=O)[C@@H]1CC(=NNC(N)=O)[C@@H](C)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C17H23N3O2/c1-11-14(8-13-6-4-3-5-7-13)9-15(12(2)21)10-16(11)19-20-17(18)22/h3-7,11,14-15H,8-10H2,1-2H3,(H3,18,20,22)/t11-,14-,15-/m0/s1
InChIKeyBHPBRBNOQRVGTP-CQDKDKBSSA-N
MW301.39 g/mol
LogP2.50
Rot. Bonds4

About [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea

[[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea (PubChem CID 124767661) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea.

Molecular Properties

Compound Name[[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea
PubChem CID124767661
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea
SMILESCC(=O)[C@@H]1CC(=NNC(N)=O)[C@@H](C)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C17H23N3O2/c1-11-14(8-13-6-4-3-5-7-13)9-15(12(2)21)10-16(11)19-20-17(18)22/h3-7,11,14-15H,8-10H2,1-2H3,(H3,18,20,22)/t11-,14-,15-/m0/s1
InChIKeyBHPBRBNOQRVGTP-CQDKDKBSSA-N
XLogP2.50
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea with MolForge

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Related Compounds

[(Z)-[(2S,3S,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea
CID 93153204
1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one
CID 159449931
1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid
CID 98542372
N'-[(1R,2S)-2-benzylcyclopentyl]acetohydrazide
CID 125464208
N'-[(1S,2S)-2-benzylcyclohexyl]acetohydrazide
CID 125464130
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
2-(2-benzylcyclopropyl)-2-oxoacetamide
CID 57160857
[(E)-[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 98066432
trans-(1S,2S,3E)-3-(carbamoylhydrazinylidene)-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7350566
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea?
The IUPAC name of [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea (CID 124767661) is [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea.
What is the SMILES notation for [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea?
The canonical SMILES for [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea is CC(=O)[C@@H]1CC(=NNC(N)=O)[C@@H](C)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea?
The InChIKey is BHPBRBNOQRVGTP-CQDKDKBSSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-14(8-13-6-4-3-5-7-13)9-15(12(2)21)10-16(11)19-20-17(18)22/h3-7,11,14-15H,8-10H2,1-2H3,(H3,18,20,22)/t11-,14-,15-/m0/s1.
What are the key properties of [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea?
[[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea has a molecular weight of 301.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea is sourced from PubChem (CID 124767661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).