N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide

C17H22BrN3O2 — CID 7346988

IUPACN-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide
SMILESC[C@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O2/c1-12-4-2-3-5-15(12)20-21-17(23)11-10-16(22)19-14-8-6-13(18)7-9-14/h6-9,12H,2-5,10-11H2,1H3,(H,19,22)(H,21,23)/b20-15-/t12-/m0/s1
InChIKeyPJPNMPCITGHILI-BMOWLENRSA-N
MW380.29 g/mol
LogP3.85
Rot. Bonds5

About N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide

N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide (PubChem CID 7346988) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide
PubChem CID7346988
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC NameN-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide
SMILESC[C@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O2/c1-12-4-2-3-5-15(12)20-21-17(23)11-10-16(22)19-14-8-6-13(18)7-9-14/h6-9,12H,2-5,10-11H2,1H3,(H,19,22)(H,21,23)/b20-15-/t12-/m0/s1
InChIKeyPJPNMPCITGHILI-BMOWLENRSA-N
XLogP3.85
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.85
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'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
CID 5413708
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
N-[(E)-(2-methylcyclohexylidene)amino]-2-(4-nitrophenyl)acetamide
CID 6384080
2-(2-bromo-4-chloroanilino)-N-[[(2R)-2-methylcyclohexylidene]amino]acetamide
CID 1379155
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
N-(4-bromophenyl)-3-(cyclopropylamino)propanamide
CID 60723258
N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]-N-propan-2-yloxamide
CID 9351584

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide (CID 7346988) is N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide is C[C@H]1CCCC/C1=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide?
The InChIKey is PJPNMPCITGHILI-BMOWLENRSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-12-4-2-3-5-15(12)20-21-17(23)11-10-16(22)19-14-8-6-13(18)7-9-14/h6-9,12H,2-5,10-11H2,1H3,(H,19,22)(H,21,23)/b20-15-/t12-/m0/s1.
What are the key properties of N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide?
N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide has a molecular weight of 380.29 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide is sourced from PubChem (CID 7346988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).