N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide

C17H23N3O2 — CID 5413708

IUPACN'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
SMILESC[C@@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C17H23N3O2/c1-13-7-5-6-10-15(13)19-20-17(22)12-11-16(21)18-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,18,21)(H,20,22)/b19-15-/t13-/m1/s1
InChIKeyMGHPFBZCJUTCGY-YSYRGXBVSA-N
MW301.39 g/mol
LogP3.09
Rot. Bonds5

About N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide

N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide (PubChem CID 5413708) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
PubChem CID5413708
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
SMILESC[C@@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C17H23N3O2/c1-13-7-5-6-10-15(13)19-20-17(22)12-11-16(21)18-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,18,21)(H,20,22)/b19-15-/t13-/m1/s1
InChIKeyMGHPFBZCJUTCGY-YSYRGXBVSA-N
XLogP3.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.09
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'}

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Related Compounds

N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-(4-methylphenyl)butanediamide
CID 6941303
N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide
CID 7346988
N,N'-bis[(2-methylcyclohexylidene)amino]heptanediamide
CID 4657097
N-[(2-methylcyclohexylidene)amino]-2-naphthalen-1-ylacetamide
CID 4694796
N-[(2-methylcyclohexylidene)amino]aniline
CID 72775329
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide
CID 6989422
2-(4-chloroanilino)-N-[(Z)-(2-methylcyclohexylidene)amino]acetamide
CID 5333078
2-(4-fluoroanilino)-N-[(Z)-(2-methylcyclohexylidene)amino]acetamide
CID 5332996
2-(4-fluoroanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]acetamide
CID 5404259
2-hydroxy-N-[[(2S)-2-methylcyclohexylidene]amino]benzamide
CID 129360183
N-[(E)-(2-methylcyclohexylidene)amino]-2-(4-nitrophenyl)acetamide
CID 6384080
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide?
The IUPAC name of N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide (CID 5413708) is N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide?
The canonical SMILES for N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide is C[C@@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide?
The InChIKey is MGHPFBZCJUTCGY-YSYRGXBVSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-7-5-6-10-15(13)19-20-17(22)12-11-16(21)18-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,18,21)(H,20,22)/b19-15-/t13-/m1/s1.
What are the key properties of N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide?
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide has a molecular weight of 301.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide is sourced from PubChem (CID 5413708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).